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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2GeO4 by Materials Project

Ca2GeO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (1.91 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Ge4+ atom to form distorted OCa5Ge octahedra that share corners with seventeen OCa4Ge2 octahedra, edges with eight equivalent OCa5Ge octahedra, and faces with four equivalent OCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

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 CaGeO3 by Materials Project

CaGeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four GeO4 tetrahedra, edges with four CaO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two GeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with two GeO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with two GeO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with two GeO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted edge-sharing OCa3Ge trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2O5 by Materials Project

CaGe2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent GeO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ge–O bond distances ranging from 1.85–1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent GeO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ge2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2O5 by Materials Project

CaGe2O5 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.93 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.85–2.00 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ge–O bond distances ranging from 1.86–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+ and two Ge4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Ge2 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2GeO4 by Materials Project

Ca2GeO4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ca–O bond distances ranging from 2.32–2.48 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Ca–O bond distances ranging from 2.35–2.43 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted corner-sharing OCa3Ge trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeO3 by Materials Project

CaGeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Ge3O11 by Materials Project

Ca5Ge3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.34–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with six GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.95 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with six GeO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Ca–O bond distances ranging from 2.37–2.43 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.56 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with four CaO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ge–O bond distances ranging from 1.74–1.90 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted corner-sharing OCa3Ge trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the eighth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3GeO by Materials Project

Ca3GeO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Ge and two equivalent O atoms. All Ca–Ge bond lengths are 3.35 Å. Both Ca–O bond lengths are 2.37 Å. Ge is bonded to twelve equivalent Ca atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with eight equivalent OCa6 octahedra. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent GeCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeO3 by Materials Project

CaGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Ca–O bond lengths are 2.68 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2GeO4 by Materials Project

Ca2GeO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.08–2.94 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ca–O bond lengths are 2.23 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.67 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.71 Å) and three longer (1.78 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Ge2O by Materials Project

Ca6Ge2O crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a single-bond geometry to four equivalent Ge and one O atom. All Ca–Ge bond lengths are 3.40 Å. The Ca–O bond length is 2.37 Å. Ge is bonded to twelve equivalent Ca atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with four equivalent OCa6 octahedra. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share faces with eight equivalent GeCa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(GeO5)2 by Materials Project

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

36 MATERIALS SCIENCE↗