cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350865
title: Materials Data on CsLi4(BO2)5 by Materials Project

description: CsLi4(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.30 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.52 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.23 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Li1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3B trigonal pyramids.
DOI: 10.17188/1350866
title: Materials Data on Cs3BO3 by Materials Project

description: Cs3BO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted corner-sharing CsO6 pentagonal pyramids. There are a spread of Cs–O bond distances ranging from 3.14–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.33 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.86 Å) and two longer (2.94 Å) Cs–O bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.48 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one B3+ atom.
DOI: 10.17188/1350867
title: Materials Data on K4P2O7 by Materials Project

description: K4P2O7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (3.05 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.85 Å. In the third K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent PO4 tetrahedra. All K–O bond lengths are 2.64 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent KO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1350870
title: Materials Data on BaMg2Si2O7 by Materials Project

description: BaMg2Si2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.25 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There is two shorter (1.97 Å) and two longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.65 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.97–2.25 Å. There are two 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 MgO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, two Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms.
DOI: 10.17188/1350871
title: Materials Data on KSi2BO6 by Materials Project

description: KBSi2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.32 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. There are two 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 SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one B3+, and one Si4+ atom.
DOI: 10.17188/1350872
title: Materials Data on NaEuGeO4 by Materials Project

description: NaEuGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent EuO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent EuO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Na–O bond distances ranging from 2.43–2.55 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent EuO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Eu–O bond distances ranging from 2.31–2.44 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent EuO6 octahedra, an edgeedge with one EuO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Eu3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Eu3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Eu3+, and one Ge4+ atom.
DOI: 10.17188/1350873
title: Materials Data on SmTe2 by Materials Project

description: SmTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Sm–Te bond distances ranging from 3.24–3.32 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.17 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing TeSm5 trigonal bipyramids.
DOI: 10.17188/1350874
title: Materials Data on SmZnGa by Materials Project

description: SmZnGa is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Zn and six equivalent Ga atoms to form a mixture of edge and face-sharing SmZn6Ga6 cuboctahedra. All Sm–Zn bond lengths are 3.19 Å. All Sm–Ga bond lengths are 3.19 Å. Zn is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Ga atoms. All Zn–Ga bond lengths are 2.58 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Zn atoms.
DOI: 10.17188/1350875
title: Materials Data on Ba3Ca2(SiN3)2 by Materials Project

description: Ba3Ca2(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.33 Å. Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.84 Å. Si4+ is bonded to four N3- atoms to form edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted L-shaped geometry to four Ba2+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom.
DOI: 10.17188/1350876
title: Materials Data on Li8PO3 by Materials Project

description: Li8PO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to one P2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiPO3 tetrahedra. The Li–P bond length is 2.32 Å. All Li–O bond lengths are 2.14 Å. P2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1350877
title: Materials Data on CsZn4(BO3)3 by Materials Project

description: CsZn4(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.58 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, two equivalent Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Zn2+, and one B3+ atom.
DOI: 10.17188/1350879
title: Materials Data on LiCaAl3N4 by Materials Project

description: LiCaAl3N4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 trigonal pyramids that share corners with four AlN4 tetrahedra, corners with four equivalent AlN4 trigonal pyramids, and edges with two AlN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.29 Å. Ca2+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.54–2.94 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra, corners with two equivalent LiN4 trigonal pyramids, corners with two equivalent AlN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one AlN4 trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.87–1.95 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 trigonal pyramids that share corners with two equivalent AlN4 tetrahedra, corners with two equivalent AlN4 trigonal pyramids, corners with four equivalent LiN4 trigonal pyramids, an edgeedge with one AlN4 tetrahedra, and an edgeedge with one AlN4 trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.85–1.96 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with six AlN4 tetrahedra, corners with two equivalent LiN4 trigonal pyramids, an edgeedge with one AlN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.88–1.94 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, two equivalent Ca2+, and three Al3+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ca2+, and three Al3+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ca2+, and three Al3+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Ca2+, and three Al3+ atoms.
DOI: 10.17188/1350880
title: Materials Data on Ca2B2O5 by Materials Project

description: Ca2B2O5 crystallizes in the monoclinic P2_1/c 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 a mixture of corner and edge-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. In the second 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 2.31–2.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms.
DOI: 10.17188/1350881
title: Materials Data on Ca2SiO4 by Materials Project

description: Ca2SiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.02–2.79 Å. In the second 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 2.30–2.70 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom.
DOI: 10.17188/1350882
title: Materials Data on Ca3Ga2(GeO4)3 by Materials Project

description: Ca3Ga2Ge3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.52 Å) Ca–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ga–O bond lengths are 2.02 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1350883
title: Materials Data on CeGaO3 by Materials Project

description: CeGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.77 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Ga3+ atoms.