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DOE OSTI2020

Materials Data on Ca3Ga8 by Materials Project

Ca3Ga8 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 to twelve Ga atoms to form a mixture of face and edge-sharing CaGa12 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.31 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.28–3.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3GeO by Materials Project

Ca3GeO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are two shorter (3.20 Å) and two longer (3.51 Å) Ca–Ge bond lengths. Both Ca–O bond lengths are 2.38 Å. In the second Ca site, Ca is bonded in a distorted linear geometry to four equivalent Ge and two equivalent O atoms. There are a spread of Ca–Ge bond distances ranging from 3.08–3.64 Å. Both Ca–O bond lengths are 2.39 Å. Ge is bonded in a 12-coordinate geometry to twelve Ca atoms. O is bonded to six Ca atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cd2 by Materials Project

Ca3Cd2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Cd atoms. There are two shorter (3.29 Å) and four longer (3.42 Å) Ca–Cd bond lengths. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Cd atoms. All Ca–Cd bond lengths are 3.55 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Cd atoms. There are two shorter (3.29 Å) and four longer (3.34 Å) Ca–Cd bond lengths. Cd is bonded in a 10-coordinate geometry to eight Ca and two equivalent Cd atoms. There are one shorter (3.14 Å) and one longer (3.16 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4In2N by Materials Project

Ca4In2N crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a single-bond geometry to six equivalent In and one N atom. There are two shorter (3.36 Å) and four longer (3.50 Å) Ca–In bond lengths. The Ca–N bond length is 2.37 Å. In the second Ca site, Ca is bonded in a linear geometry to four equivalent In and two equivalent N atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Ca–In bond lengths. Both Ca–N bond lengths are 2.47 Å. In is bonded to ten Ca and two equivalent In atoms to form distorted InCa10In2 cuboctahedra that share corners with eight equivalent InCa10In2 cuboctahedra, corners with two equivalent NCa6 octahedra, edges with four equivalent InCa10In2 cuboctahedra, faces with seven equivalent InCa10In2 cuboctahedra, and faces with four equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 47°. Both In–In bond lengths are 3.18 Å. N is bonded to six Ca atoms to form NCa6 octahedra that share corners with four equivalent InCa10In2 cuboctahedra, corners with four equivalent NCa6 octahedra, and faces with eight equivalent InCa10In2 cuboctahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3In by Materials Project

Ca3In is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and four equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4In4 tetrahedra. All Ca–Ca bond lengths are 3.50 Å. All Ca–In bond lengths are 3.50 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Mn2Sb9)2 by Materials Project

Ca21(Mn2Sb9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with four CaSb6 octahedra, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, an edgeedge with one CaSb7 pentagonal bipyramid, faces with five CaSb6 octahedra, a faceface with one CaSb6 pentagonal pyramid, a faceface with one MnSb4 tetrahedra, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.65 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, edges with two CaSb6 octahedra, faces with two CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one CaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.38 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.18–3.67 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with four CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one CaSb6 pentagonal pyramid, corners with three MnSb4 tetrahedra, a cornercorner with one CaSb5 trigonal bipyramid, edges with three CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, a faceface with one CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.35 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.07–3.88 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent CaSb6 pentagonal pyramids, corners with two MnSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, edges with two MnSb4 tetrahedra, an edgeedge with one CaSb5 trigonal bipyramid, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ca–Sb bond distances ranging from 3.04–3.43 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 pentagonal pyramids that share corners with seven CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, a cornercorner with one CaSb5 trigonal bipyramid, edges with two CaSb6 octahedra, an edgeedge with one CaSb6 pentagonal pyramid, an edgeedge with one MnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Ca–Sb bond distances ranging from 3.09–3.42 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.07–3.49 Å. In the ninth Ca2+ site, Ca2+ is bonded to five Sb+2.78- atoms to form distorted CaSb5 trigonal bipyramids that share corners with nine CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, a cornercorner with one CaSb6 pentagonal pyramid, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, an edgeedge with one CaSb5 trigonal bipyramid, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–111°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.36 Å. In the tenth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with five CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent CaSb6 pentagonal pyramids, corners with three MnSb4 tetrahedra, corners with three equivalent CaSb5 trigonal bipyramids, edges with two CaSb6 octahedra, edges with two MnSb4 tetrahedra, a faceface with one CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one CaSb6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.51 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb6 pentagonal pyramids, corners with two equivalent CaSb5 trigonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two MnSb4 tetrahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.55 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, corners with two equivalent CaSb6 pentagonal pyramids, edges with three CaSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are two shorter (2.78 Å) and two longer (2.80 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb6 pentagonal pyramids, and edges with two MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are two shorter (2.75 Å) and two longer (2.86 Å) Mn–Sb bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form distorted MnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with two equivalent CaSb7 pentagonal bipyramids, corners with two equivalent CaSb6 pentagonal pyramids, corners with two equivalent CaSb5 trigonal bipyramids, edges with four CaSb6 octahedra, and edges with two MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.77 Å) and two longer (2.80 Å) Mn–Sb bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six CaSb6 octahedra, edges with three CaSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, edges with two equivalent CaSb5 trigonal bipyramids, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are two shorter (2.73 Å) and two longer (2.86 Å) Mn–Sb bond lengths. There are nine inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to six Ca2+ and one Mn2+ atom. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven Ca2+ and two Mn2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to five Ca2+ and two Mn2+ atoms. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Ca2+ and two Mn2+ atoms. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Mn2+ atom. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.94 Å. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Au2 by Materials Project

Ca5Au2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.24 Å. In the second Ca site, Ca is bonded to four equivalent Au atoms to form distorted edge-sharing CaAu4 tetrahedra. There are two shorter (3.11 Å) and two longer (3.12 Å) Ca–Au bond lengths. In the third Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Ca–Au bond distances ranging from 3.00–3.62 Å. Au is bonded in a 7-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Tl by Materials Project

Ca3Tl is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing CaCa4Tl4 tetrahedra. All Ca–Tl bond lengths are 3.51 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2InN by Materials Project

Ca2InN 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 distorted rectangular see-saw-like geometry to one In and four equivalent N atoms. The Ca–In bond length is 3.67 Å. There are two shorter (2.42 Å) and two longer (2.53 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in an L-shaped geometry to six equivalent In and two equivalent N atoms. There are four shorter (3.49 Å) and two longer (3.70 Å) Ca–In bond lengths. Both Ca–N bond lengths are 2.37 Å. In is bonded in a 11-coordinate geometry to seven Ca and four equivalent In atoms. There are two shorter (2.96 Å) and two longer (3.51 Å) In–In bond lengths. N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 18°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7NbSi4O17F by Materials Project

Ca7NbSi4O17F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.30–2.46 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. The Ca–F bond length is 2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. The Ca–F bond length is 2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.93 Å. The Ca–F bond length is 2.33 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.88 Å. The Ca–F bond length is 2.47 Å. In the seventh 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 45°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Nb5+ 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 45–56°. There are a spread of Nb–O bond distances ranging from 1.90–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent NbO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the fourth 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 43–67°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share a cornercorner with one OCa3Nb tetrahedra, corners with two equivalent FCa4 tetrahedra, and a cornercorner with one OCa3Nb trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa4 tetrahedra, a cornercorner with one OCa3Nb trigonal pyramid, and an edgeedge with one OCa3Nb tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb trigonal pyramids that share a cornercorner with one OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, an edgeedge with one OCa3Nb tetrahedra, and an edgeedge with one FCa4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb tetrahedra that share a cornercorner with one OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, and edges with two OCa3Nb trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. F1- is bonded to four Ca2+ atoms to form distorted FCa4 tetrahedra that share corners with four OCa3Nb tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, and an edgeedge with one OCa3Nb trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn3Ni2 by Materials Project

CaNi2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.85 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Zn atoms. All Ca–Ni bond lengths are 3.13 Å. There are six shorter (3.21 Å) and six longer (3.31 Å) Ca–Zn bond lengths. Ni is bonded in a 9-coordinate geometry to three Ca and six Zn atoms. There are two shorter (2.49 Å) and four longer (2.50 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ca and four equivalent Ni atoms to form a mixture of distorted edge, face, and corner-sharing ZnCa4Ni4 cuboctahedra. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Bi2O by Materials Project

Ca4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Bi and one O atom to form a mixture of distorted edge and corner-sharing CaBi5O octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (3.26 Å) and four longer (3.39 Å) Ca–Bi bond lengths. The Ca–O bond length is 2.74 Å. In the second Ca site, Ca is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ca–Bi bond lengths are 3.34 Å. Both Ca–O bond lengths are 2.38 Å. Bi is bonded in a 9-coordinate geometry to nine Ca atoms. O is bonded to six Ca atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaP2Xe5F22 by Materials Project

Xe5CaP2F22 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four Xe5CaP2F22 ribbons oriented in the (1, 0, 0) direction. there are five inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.12 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.75 Å. There are two inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.68 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.70 Å. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and one Ca atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Ca and one P atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the thirteenth F site, F is bonded in a single-bond geometry to one P atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Ca and one P atom. In the sixteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the seventeenth F site, F is bonded in a single-bond geometry to one P atom. In the eighteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a single-bond geometry to one P atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Ir by Materials Project

Ca5Ir crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Ir sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.85 Å) and one longer (2.90 Å) Ca–Ir bond lengths. In the second Ca site, Ca is bonded in a single-bond geometry to one Ir atom. The Ca–Ir bond length is 3.16 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Ir atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2As4Xe5F34 by Materials Project

Xe5Ca2As4F34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.84 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.82 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the sixth F site, F is bonded in a linear geometry to one Ca and one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the ninth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Ca and one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Ge3H by Materials Project

Ca5Ge3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ca–Ge bond lengths are 3.10 Å. In the second Ca site, Ca is bonded in a distorted single-bond geometry to five Ge and one H atom. There are a spread of Ca–Ge bond distances ranging from 3.12–3.24 Å. The Ca–H bond length is 2.35 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. The Ge–Ge bond length is 2.57 Å. H is bonded in a tetrahedral geometry to four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2TiSi2O8F by Materials Project

NaCa2TiSi2O8F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.09 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three CaO6 octahedra, corners with two TiO4 tetrahedra, corners with two SiO3F tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Na–O bond distances ranging from 2.25–2.83 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three CaO6 octahedra, corners with two TiO4 tetrahedra, corners with two SiO3F tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.11 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F hexagonal pyramids that share a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F tetrahedra, corners with two SiO3F trigonal pyramids, edges with three CaO6 octahedra, and edges with two SiO3F trigonal pyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. The Ca–F bond length is 2.63 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five SiO3F tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.45 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with four SiO3F tetrahedra, a cornercorner with one SiO3F trigonal pyramid, an edgeedge with one CaO6F hexagonal pyramid, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 74–75°. There are a spread of Ca–O bond distances ranging from 2.40–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. The Ca–F bond length is 2.84 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with five SiO3F tetrahedra, and edges with three CaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.62 Å. The Ca–F bond length is 2.90 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NaO6 octahedra, a cornercorner with one TiO4 tetrahedra, corners with five SiO3F tetrahedra, and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 75–76°. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F tetrahedra, corners with four SiO3F trigonal pyramids, edges with two equivalent CaO6F hexagonal pyramids, and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.50 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid and corners with two SiO3F trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.77–1.90 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two NaO6 octahedra, corners with two SiO3F tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–69°. There is two shorter (1.79 Å) and two longer (1.90 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two NaO6 octahedra, corners with two CaO6 octahedra, corners with two SiO3F tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ti–O bond distances ranging from 1.78–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 7–69°. There are a spread of Ti–O bond distances ranging from 1.76–1.93 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.83 Å. In the second Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share a cornercorner with one CaO6F hexagonal pyramid, corners with two equivalent CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.80 Å. In the third Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There is two shorter (1.60 Å) and one longer (1.62 Å) Si–O bond length. The Si–F bond length is 1.80 Å. In the fourth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.81 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.83 Å. In the sixth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.83 Å. In the seventh Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F trigonal pyramids that share a cornercorner with one CaO6F hexagonal pyramid, corners with three CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, a cornercorner with one SiO3F trigonal pyramid, and an edgeedge with one CaO6F hexagonal pyramid. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.59–1.62 Å. The Si–F bond length is 1.79 Å. In the eighth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO6F hexagonal pyramid, a cornercorner with one NaO6 octahedra, corners with two equivalent CaO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There is one shorter (1.59 Å) and two longer (1.61 Å) Si–O bond length. The Si–F bond length is 1.81 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, 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 distorted trigonal planar geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded to two Na1+, one Ca2+, and one Ti4+ atom to form distorted corner-sharing ONa2CaTi tetrahedra. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, one Ca2+, and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZn3 by Materials Project

CaZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 2.44 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Zn atoms. There are a spread of Ca–Zn bond distances ranging from 2.87–3.44 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to two equivalent Ca and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ca and six Zn atoms. All Zn–Zn bond lengths are 2.82 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and four Zn atoms. In the fourth Zn site, Zn is bonded in a linear geometry to two equivalent Ca and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗