cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747192
title: Materials Data on Ti(PO4)2 by Materials Project

description: (TiO)P2O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one (TiO)P2O7 sheet oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–37°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a linear geometry to one Ti and one P atom. In the eighth O site, O is bonded in a linear geometry to one Ti and one P atom.
DOI: 10.17188/1747193
title: Materials Data on Na4Co2O5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747194
title: Materials Data on CuTeAs by Materials Project

description: CuAsTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to one As1- and three equivalent Te1- atoms to form CuTe3As tetrahedra that share a cornercorner with one TeCu3As tetrahedra, corners with five equivalent AsCuTeAs2 tetrahedra, and corners with six equivalent CuTe3As tetrahedra. The Cu–As bond length is 2.40 Å. There are two shorter (2.56 Å) and one longer (2.60 Å) Cu–Te bond lengths. As1- is bonded to one Cu2+, two equivalent As1-, and one Te1- atom to form distorted AsCuTeAs2 tetrahedra that share corners with two equivalent AsCuTeAs2 tetrahedra, corners with five equivalent CuTe3As tetrahedra, and corners with five equivalent TeCu3As tetrahedra. Both As–As bond lengths are 2.59 Å. The As–Te bond length is 2.66 Å. Te1- is bonded to three equivalent Cu2+ and one As1- atom to form TeCu3As tetrahedra that share a cornercorner with one CuTe3As tetrahedra, corners with five equivalent AsCuTeAs2 tetrahedra, and corners with six equivalent TeCu3As tetrahedra.
DOI: 10.17188/1747195
title: Materials Data on Nd4Co3O10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747196
title: Materials Data on Sm2Sc3Si4 by Materials Project

description: Sm2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sm–Si bond distances ranging from 2.98–3.37 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.82–2.99 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm, six Sc, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sm, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sm, four Sc, and one Si atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1747198
title: Materials Data on UCu3Pd2 by Materials Project

description: UPd2Cu3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Pd and ten Cu atoms. There are four shorter (2.96 Å) and two longer (2.99 Å) U–Pd bond lengths. There are a spread of U–Cu bond distances ranging from 3.01–3.22 Å. Pd is bonded to three equivalent U, two equivalent Pd, and seven Cu atoms to form a mixture of distorted face, edge, and corner-sharing PdU3Cu7Pd2 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.70 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.55–3.06 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent U, four equivalent Pd, and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–3.11 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent U, six equivalent Pd, and six equivalent Cu atoms.
DOI: 10.17188/1747199
title: Materials Data on Nb3IrS8 by Materials Project

description: Nb3IrS8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb3IrS8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four equivalent NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share edges with two equivalent IrS6 octahedra and edges with four NbS6 octahedra. There are two shorter (2.48 Å) and four longer (2.50 Å) Nb–S bond lengths. Ir4+ is bonded to six equivalent S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ir–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.
DOI: 10.17188/1747200
title: Materials Data on KP2H5O8 by Materials Project

description: KH5(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.92 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.24 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom.
DOI: 10.17188/1747201
title: Materials Data on Sr8Ni3N8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747202
title: Materials Data on Ba3CaO4 by Materials Project

description: Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.74 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve OBa4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ba bond lengths are 2.74 Å. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1747204
title: Materials Data on Li2CoP2O7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747206
title: Materials Data on Li24Ti7Cr5O36 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747207
title: Materials Data on Sr3(GeN2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747210
title: Materials Data on Ca7RuN6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747211
title: Materials Data on Li2TiV3O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747212
title: Materials Data on Li6Mn3Ni(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747213
title: Materials Data on NaCo2H3(SO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747214
title: Materials Data on Rb3AlBr6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747215
title: Materials Data on Os(SCl4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1747216
title: Materials Data on Tm2Fe17C3 by Materials Project

description: Tm2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.50 Å. In the third Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.46 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with four equivalent FeTm2Fe10 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, faces with six equivalent FeTm2Fe10 cuboctahedra, and faces with four equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are one shorter (2.39 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with two equivalent FeTm2Fe10 cuboctahedra, corners with four equivalent CTm2Fe4 octahedra, and faces with four equivalent FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1747217
title: Materials Data on CsMnInTe3 by Materials Project

description: CsMnInTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.57 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. In the third Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.76 Å) Mn–Te bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four MnTe4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.84 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four MnTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Cs1+, two Mn2+, and one In3+ atom.
DOI: 10.17188/1747218
title: Materials Data on K2TiF5 by Materials Project

description: K2TiF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.91 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.17 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.26 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.19 Å. In the fifth K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.66–3.31 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ti–F bond distances ranging from 1.92–2.06 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–F bond distances ranging from 1.93–2.04 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to three K1+ and two equivalent Ti3+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to four K1+ and two equivalent Ti3+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Ti3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Ti3+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to four K1+ and two Ti3+ atoms.
DOI: 10.17188/1747220
title: Materials Data on CeAlCu4 by Materials Project

description: CeCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.30 Å) and twelve longer (3.63 Å) Ce–Cu bond lengths. All Ce–Al bond lengths are 3.30 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.77 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing CuCe4Al2Cu6 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.88 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.78 Å. Al is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cu atoms.
DOI: 10.17188/1747221
title: Materials Data on SrCaHf2O6 by Materials Project

description: SrCaHf2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Hf–O bond distances ranging from 2.08–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, and two equivalent Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Hf4+ atoms.