cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672815
title: Materials Data on Mg3Si2O9 by Materials Project

description: Mg3Si2O9 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Mg3Si2O9 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Si–O bond lengths are 1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1672816
title: Materials Data on Pr3Tm by Materials Project

description: TmPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Pr atoms to form TmPr12 cuboctahedra that share corners with six equivalent TmPr12 cuboctahedra, corners with twelve equivalent PrPr8Tm4 cuboctahedra, edges with eighteen equivalent PrPr8Tm4 cuboctahedra, faces with eight equivalent TmPr12 cuboctahedra, and faces with twelve equivalent PrPr8Tm4 cuboctahedra. There are six shorter (3.66 Å) and six longer (3.68 Å) Tm–Pr bond lengths. Pr is bonded to four equivalent Tm and eight equivalent Pr atoms to form PrPr8Tm4 cuboctahedra that share corners with four equivalent TmPr12 cuboctahedra, corners with fourteen equivalent PrPr8Tm4 cuboctahedra, edges with six equivalent TmPr12 cuboctahedra, edges with twelve equivalent PrPr8Tm4 cuboctahedra, faces with four equivalent TmPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Tm4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.64–3.72 Å.
DOI: 10.17188/1672817
title: Materials Data on LiMnP2O7 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: 10.17188/1672818
title: Materials Data on LuNi4B by Materials Project

description: LuNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Lu–Ni bond lengths are 2.85 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Lu–Ni bond lengths are 2.85 Å. All Lu–B bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Lu and nine Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiLu3Ni9 cuboctahedra. There are six shorter (2.48 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ni atoms.
DOI: 10.17188/1672819
title: Materials Data on Eu(GaS2)2 by Materials Project

description: EuGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.09–3.14 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.09 Å) and four longer (3.12 Å) Eu–S bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.10 Å) and four longer (3.12 Å) Eu–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Eu2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Eu2+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Eu2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Eu2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1672820
title: Materials Data on Li3Co4SbO8 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: 10.17188/1672821
title: Materials Data on Rb3LuF6 by Materials Project

description: Rb3LuF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent LuF6 octahedra. All Rb–F bond lengths are 3.40 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent LuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.68 Å. Lu3+ is bonded to six equivalent F1- atoms to form LuF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–F bond lengths are 2.12 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Lu3+ atom.
DOI: 10.17188/1672822
title: Materials Data on SmMg2Mn3S8 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: 10.17188/1672823
title: Materials Data on La3TiBeS7 by Materials Project

description: BeLa3TiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.08 Å) and three longer (2.13 Å) Be–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.37 Å. Ti3+ is bonded to six equivalent S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Ti–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ti3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three equivalent La3+ atoms.
DOI: 10.17188/1672824
title: Materials Data on FeRe2(MoS4)2 by Materials Project

description: Re2Fe(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.55 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are two shorter (2.27 Å) and two longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom. In the third S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SFeRe2Mo tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SFeReMo2 tetrahedra.
DOI: 10.17188/1672826
title: Materials Data on Li2MnCo3O8 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: 10.17188/1672827
title: Materials Data on Mg6BSb by Materials Project

description: Mg6BSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Sb atoms. The Mg–B bond length is 2.47 Å. There are one shorter (3.23 Å) and one longer (3.34 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Sb bond lengths are 3.43 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.49 Å. Both Mg–Sb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 2.99 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Sb is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra.
DOI: 10.17188/1672828
title: Materials Data on K30Ga9Sb19 by Materials Project

description: K30Ga9Sb19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb3- atoms. All K–Sb bond lengths are 3.88 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are two shorter (3.75 Å) and three longer (3.76 Å) K–Sb bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.74–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are two shorter (3.75 Å) and three longer (3.76 Å) K–Sb bond lengths. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.67–3.74 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.75 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.76 Å. In the eighth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.61–3.74 Å. In the ninth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.61–3.74 Å. In the tenth K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.62–3.71 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.59–2.68 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.60–2.68 Å. In the third Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.68 Å. There are seven inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent K1+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms.
DOI: 10.17188/1672829
title: Materials Data on FeP2O7 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: 10.17188/1672830
title: Materials Data on Ba8Ge43 by Materials Project

description: Ba8Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.52–3.89 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.50–3.89 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent GeBa4Ge4 tetrahedra, corners with four equivalent GeBa2Ge3 trigonal bipyramids, and faces with two equivalent GeBa2Ge3 trigonal bipyramids. There are two shorter (2.57 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.47 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.53 Å) and three longer (2.61 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.60 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.48–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.62 Å. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to two Ba and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. In the ninth Ge site, Ge is bonded to two Ba and three Ge atoms to form distorted GeBa2Ge3 trigonal bipyramids that share corners with two equivalent GeBa4Ge4 tetrahedra, corners with two equivalent GeBa2Ge3 trigonal bipyramids, and a faceface with one GeBa4Ge4 tetrahedra.
DOI: 10.17188/1672832
title: Materials Data on TbNi3Sn2 by Materials Project

description: TbNi3Sn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to nine Ni and nine Sn atoms. There are six shorter (3.18 Å) and three longer (3.27 Å) Tb–Ni bond lengths. There are six shorter (3.43 Å) and three longer (3.53 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (3.00 Å) and six longer (3.49 Å) Tb–Ni bond lengths. All Tb–Sn bond lengths are 3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Tb, three Ni, and four Sn atoms. There are two shorter (2.69 Å) and one longer (2.71 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.49–2.60 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Tb, four equivalent Ni, and four Sn atoms. There are two shorter (2.58 Å) and two longer (2.67 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four Tb and six Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Tb and six Ni atoms.
DOI: 10.17188/1672833
title: Materials Data on YbNiGe by Materials Project

description: YbNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Yb–Ni bond distances ranging from 2.85–3.21 Å. There are a spread of Yb–Ge bond distances ranging from 2.96–3.07 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.44–2.58 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ni atoms.
DOI: 10.17188/1672836
title: Materials Data on Eu2SnSe5 by Materials Project

description: Eu2SnSe5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.00–3.46 Å. Sn4+ is bonded to six Se2- atoms to form edge-sharing SnSe6 octahedra. There are two shorter (2.72 Å) and four longer (2.78 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a square co-planar geometry to four equivalent Eu3+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Eu3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeEu4Sn square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Eu3+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1672837
title: Materials Data on Sr5ZrTi4O15 by Materials Project

description: Sr5ZrTi4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one ZrO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.79 Å) and six longer (2.82 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.93 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.09 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent TiO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Zr4+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti4+ atoms.