cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758997
title: Materials Data on Fe3P8O37 by Materials Project

description: (Fe3(P4O17)2)2(O2)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of twelve water molecules and two Fe3(P4O17)2 sheets oriented in the (0, 0, 1) direction. In each Fe3(P4O17)2 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.00 Å. There are four inequivalent P sites. In the first P site, P is bonded in a trigonal planar geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.49–2.45 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a linear geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one P atom. In the twelfth O site, O is bonded in a single-bond geometry to one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a single-bond geometry to one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1758998
title: Materials Data on Na6MgCl8 by Materials Project

description: Na6MgCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent MgCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.84 Å) and four longer (2.85 Å) Na–Cl bond lengths. Mg2+ is bonded to six equivalent Cl1- atoms to form MgCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Mg–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Mg square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Mg2+ atom to form ClNa4Mg square pyramids that share corners with nine equivalent ClNa4Mg square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Mg square pyramids.
DOI: 10.17188/1758999
title: Materials Data on Dy11(Mn2C3)6 by Materials Project

description: Dy(Dy5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two dysprosium molecules and one Dy5(Mn2C3)3 framework. In the Dy5(Mn2C3)3 framework, there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent C+3.17- atoms to form distorted DyC6 pentagonal pyramids that share corners with six equivalent DyC6 pentagonal pyramids and edges with six equivalent DyC8 hexagonal bipyramids. There are three shorter (2.59 Å) and three longer (2.66 Å) Dy–C bond lengths. In the second Dy3+ site, Dy3+ is bonded to eight C+3.17- atoms to form distorted DyC8 hexagonal bipyramids that share edges with two equivalent DyC8 hexagonal bipyramids, edges with four equivalent DyC6 pentagonal pyramids, and faces with four equivalent DyC8 hexagonal bipyramids. There are four shorter (2.50 Å) and four longer (2.63 Å) Dy–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.17- atoms. There is two shorter (1.87 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.17- sites. In the first C+3.17- site, C+3.17- is bonded in a 7-coordinate geometry to four equivalent Dy3+, two equivalent Mn2+, and one C+3.17- atom. The C–C bond length is 1.38 Å. In the second C+3.17- site, C+3.17- is bonded to four Dy3+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing CDy4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–70°.
DOI: 10.17188/1759175
title: Materials Data on LiMnPHO5 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: 10.17188/1759176
title: Materials Data on LiCa2TeO6 by Materials Project

description: LiCa2TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.84 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Li, three equivalent Ca, and one Te atom. In the second O site, O is bonded to one Li, two equivalent Ca, and one Te atom to form distorted corner-sharing OLiCa2Te tetrahedra. In the third O site, O is bonded in a 5-coordinate geometry to one Li, three equivalent Ca, and one Te atom.
DOI: 10.17188/1759177
title: Materials Data on RbIn3F10 by Materials Project

description: RbIn3F10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 3.05–3.32 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of In–F bond distances ranging from 2.11–2.20 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with four InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.10 Å) and two longer (2.12 Å) In–F bond lengths. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of In–F bond distances ranging from 2.11–2.20 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two In3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two In3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two In3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two In3+ atoms.
DOI: 10.17188/1759178
title: Materials Data on Cs2V(PO4)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: 10.17188/1759179
title: Materials Data on TiNi3(PO4)4 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: 10.17188/1759180
title: Materials Data on KCoF3 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: 10.17188/1759181
title: Materials Data on ZrC8(NCl3)2 by Materials Project

description: ZrCl6(C4N)2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four ZrCl6 clusters. In each ZrCl6 cluster, Zr4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Zr–Cl bond lengths are 2.49 Å. Cl1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1759182
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.79 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.13 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.25 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.11 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to nine Mg and two Si atoms. There are one shorter (2.72 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to eight Mg and three Si atoms. There are one shorter (2.61 Å) and one longer (2.68 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. Both Si–Si bond lengths are 2.87 Å. In the fourth Si site, Si is bonded in a 12-coordinate geometry to eight Mg and four Si atoms.
DOI: 10.17188/1759183
title: Materials Data on K8SrTe6 by Materials Project

description: K8SrTe6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.75 Å. Sr2+ is bonded in a distorted tetrahedral geometry to four equivalent Te+1.67- atoms. All Sr–Te bond lengths are 3.26 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Te+1.67- atoms. Both Te–Te bond lengths are 3.14 Å. In the second Te+1.67- site, Te+1.67- is bonded in a 9-coordinate geometry to eight equivalent K1+ and one Sr2+ atom.
DOI: 10.17188/1759184
title: Materials Data on YbInPt by Materials Project

description: YbPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. All Yb–Pt bond lengths are 3.06 Å. There are two shorter (3.25 Å) and four longer (3.36 Å) Yb–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent In atoms. All Pt–In bond lengths are 2.82 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent In atoms. All Pt–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Yb and four Pt atoms.
DOI: 10.17188/1759185
title: Materials Data on Sn3As by Materials Project

description: Sn3As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sn is bonded to eight equivalent Sn and four equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing SnSn8As4 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.22–3.39 Å. There are two shorter (3.26 Å) and two longer (3.37 Å) Sn–As bond lengths. As is bonded in a distorted hexagonal planar geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1759186
title: Materials Data on Sc(Fe2Si)2 by Materials Project

description: Sc(Fe2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.00 Å) and eight longer (3.13 Å) Sc–Fe bond lengths. There are two shorter (2.75 Å) and four longer (2.83 Å) Sc–Si bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Si atoms. There are one shorter (2.31 Å) and two longer (2.35 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Fe atoms.
DOI: 10.17188/1759187
title: Materials Data on ZnTe(H2N)4 by Materials Project

description: ZnTe(NH2)2(NH2)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of eight ammonia molecules and two ZnTe(NH2)2 ribbons oriented in the (1, 0, 0) direction. In each ZnTe(NH2)2 ribbon, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to two N3- and two Te4+ atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Zn–N bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Zn–Te bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to two N3- and two Te4+ atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Zn–N bond lengths. There are one shorter (2.59 Å) and one longer (2.62 Å) Zn–Te bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.75+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.75+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.75+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.75+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are eight inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a water-like geometry to two Zn2+ atoms. In the second Te4+ site, Te4+ is bonded in a water-like geometry to two Zn2+ atoms.
DOI: 10.17188/1759188
title: Materials Data on Cs2TcI6 by Materials Project

description: Cs2TcI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent TcI6 octahedra. All Cs–I bond lengths are 4.19 Å. Tc4+ is bonded to six equivalent I1- atoms to form TcI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Tc–I bond lengths are 2.75 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Tc4+ atom.
DOI: 10.17188/1759189
title: Materials Data on LiCoSbO4 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: 10.17188/1759190
title: Materials Data on NaLaScNbO6 by Materials Project

description: NaLaScNbO6 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to four O2- atoms. There are two shorter (2.53 Å) and two longer (2.66 Å) Na–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There are a spread of Sc–O bond distances ranging from 2.09–2.13 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Sc3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one Nb5+ atom. In the third O2- site, O2- is bonded to two equivalent La3+, one Sc3+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa2ScNb tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent La3+, one Sc3+, and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa2ScNb tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one Nb5+ atom.
DOI: 10.17188/1759191
title: Materials Data on SmMgAu by Materials Project

description: MgSmAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.81 Å) and two longer (3.00 Å) Mg–Au bond lengths. Sm is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.12 Å) and one longer (3.20 Å) Sm–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Sm atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Sm atoms.
DOI: 10.17188/1759192
title: Materials Data on SrCaTiMnO6 by Materials Project

description: SrCaTiMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.00 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.02 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom.