cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695136
title: Materials Data on Cr(CN)3 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: 10.17188/1695137
title: Materials Data on CoTe2 by Materials Project

description: CoTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent Te2- atoms to form corner-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Co–Te bond lengths are 2.60 Å. Te2- is bonded in a distorted trigonal planar geometry to three equivalent Co4+ atoms.
DOI: 10.17632/nmk9jrbyz3.1
title: Selection of peptide biomarkers in human bone collagen for the evaluation of deamidation (N, Q) and oxidation (M) by targeted proteomics.
DOI: 10.17188/1695138
title: Materials Data on Dy3GaFeSe7 by Materials Project

description: Dy3FeGaSe7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.84–3.14 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.85–3.13 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.85–3.13 Å. Fe2+ is bonded to six Se2- atoms to form face-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.53–2.59 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.41 Å) Ga–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded to three Dy3+ and one Ga3+ atom to form distorted corner-sharing SeDy3Ga tetrahedra. In the fifth Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with two equivalent SeDy3Fe2 square pyramids, corners with three equivalent SeDy3Ga tetrahedra, edges with four SeDy3Fe2 square pyramids, and faces with two SeDy3Fe2 square pyramids. In the sixth Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with two equivalent SeDy3Fe2 square pyramids, corners with three equivalent SeDy3Ga tetrahedra, edges with four SeDy3Fe2 square pyramids, and faces with two SeDy3Fe2 square pyramids. In the seventh Se2- site, Se2- is bonded to three Dy3+ and two equivalent Fe2+ atoms to form distorted SeDy3Fe2 square pyramids that share corners with two equivalent SeDy3Fe2 square pyramids, corners with three equivalent SeDy3Ga tetrahedra, edges with four SeDy3Fe2 square pyramids, and faces with two SeDy3Fe2 square pyramids.
DOI: 10.17188/1695139
title: Materials Data on YbY3 by Materials Project

description: YbY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Y atoms to form YbY12 cuboctahedra that share corners with four equivalent YbY12 cuboctahedra, corners with eight equivalent YYb4Y8 cuboctahedra, edges with eight equivalent YbY12 cuboctahedra, edges with sixteen equivalent YYb4Y8 cuboctahedra, faces with four equivalent YbY12 cuboctahedra, and faces with fourteen YYb4Y8 cuboctahedra. There are four shorter (3.59 Å) and eight longer (3.62 Å) Yb–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Yb and eight Y atoms to form YYb4Y8 cuboctahedra that share corners with twelve equivalent YYb4Y8 cuboctahedra, edges with eight equivalent YbY12 cuboctahedra, edges with sixteen YYb4Y8 cuboctahedra, faces with four equivalent YbY12 cuboctahedra, and faces with fourteen YYb4Y8 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.62 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Yb and eight equivalent Y atoms to form YYb4Y8 cuboctahedra that share corners with four equivalent YYb4Y8 cuboctahedra, corners with eight equivalent YbY12 cuboctahedra, edges with twenty-four YYb4Y8 cuboctahedra, faces with six equivalent YbY12 cuboctahedra, and faces with twelve YYb4Y8 cuboctahedra.
DOI: 10.17632/7jfk387c9k.1
title: Dissertation: Analysis of the Petrie Museum’s glazed ceramic sherds collected in Sudan
DOI: 10.17188/1695141
title: Materials Data on Zn2SiGeN4 by Materials Project

description: Zn2GeSiN4 is Stannite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four ZnN4 tetrahedra, corners with four equivalent GeN4 tetrahedra, and corners with four equivalent SiN4 tetrahedra. There are one shorter (2.05 Å) and three longer (2.08 Å) Zn–N bond lengths. In the second Zn2+ site, Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four ZnN4 tetrahedra, corners with four equivalent GeN4 tetrahedra, and corners with four equivalent SiN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.02–2.08 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, and corners with eight ZnN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.86–1.88 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent GeN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, and corners with eight ZnN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two equivalent Ge4+ atoms to form corner-sharing NZn2Ge2 tetrahedra. In the second N3- site, N3- is bonded to two Zn2+ and two equivalent Si4+ atoms to form corner-sharing NZn2Si2 tetrahedra. In the third N3- site, N3- is bonded to two equivalent Zn2+, one Ge4+, and one Si4+ atom to form corner-sharing NZn2SiGe tetrahedra. In the fourth N3- site, N3- is bonded to two equivalent Zn2+, one Ge4+, and one Si4+ atom to form corner-sharing NZn2SiGe tetrahedra.
DOI: 10.17188/1695142
title: Materials Data on CsK2As by Materials Project

description: CsK2As is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent K1+ and six equivalent As3- atoms. All Cs–K bond lengths are 3.65 Å. All Cs–As bond lengths are 4.21 Å. K1+ is bonded in a distorted body-centered cubic geometry to four equivalent Cs1+ and four equivalent As3- atoms. All K–As bond lengths are 3.65 Å. As3- is bonded in a body-centered cubic geometry to six equivalent Cs1+ and eight equivalent K1+ atoms.
DOI: 10.17188/1695144
title: Materials Data on K2Na2Sm4Ta2O13 by Materials Project

description: K2Na2Sm4Ta2O13 crystallizes in the monoclinic C2/c 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 2.83–3.31 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TaO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.34 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one SmO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent TaO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.38–2.47 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.59 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Sm3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with eight ONaSm2Ta tetrahedra and edges with two equivalent OSm4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Sm3+, and one Ta5+ atom to form distorted corner-sharing ONaSm2Ta tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1695146
title: Materials Data on CsLaMg6 by Materials Project

description: CsMg6La crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent La atoms. There are a spread of Cs–Mg bond distances ranging from 3.59–3.76 Å. There are one shorter (4.14 Å) and one longer (4.15 Å) Cs–La bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.03–3.49 Å. The Mg–La bond length is 3.57 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Cs, seven Mg, and one La atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. The Mg–La bond length is 3.56 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.56 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, four Mg, and two equivalent La atoms. The Mg–Mg bond length is 2.87 Å. Both Mg–La bond lengths are 3.55 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent La atoms. Both Mg–La bond lengths are 3.63 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, six Mg, and two equivalent La atoms. Both Mg–La bond lengths are 3.55 Å. La is bonded to two equivalent Cs and ten Mg atoms to form a mixture of distorted corner and face-sharing LaCs2Mg10 cuboctahedra.
DOI: 10.17188/1695147
title: Materials Data on TiZnSiO5 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: 10.17188/1695148
title: Materials Data on K2CoP4(HO2)8 by Materials Project

description: K2CoP4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.39 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 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 (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. 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 bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms.
DOI: 10.17632/fj8mfthf8p.1
title: Enterprise Social Media, Workplace Conflict, and Employee Creativity

description: This dataset informs the validity and reliability of Enterprise Social Media (ESM), Workplace Conflict (WC) and Employee Creativity (EC) in the context of education in a developing country. The data computes 416 responses from teachers teaching in K-12 schools in Indonesia
DOI: 10.17188/1695149
title: Materials Data on Ca(Mn5N4)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: 10.17188/1695150
title: Materials Data on In4GeSb2Te by Materials Project

description: GeIn4Sb2Te is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of two germanium molecules and one In4Sb2Te framework. In the In4Sb2Te framework, In1+ is bonded in a trigonal non-coplanar geometry to two equivalent Sb3- and one Te2- atom. Both In–Sb bond lengths are 2.87 Å. The In–Te bond length is 2.99 Å. Sb3- is bonded to four equivalent In1+ atoms to form SbIn4 tetrahedra that share corners with four equivalent SbIn4 tetrahedra and corners with four equivalent TeIn4 tetrahedra. Te2- is bonded to four equivalent In1+ atoms to form TeIn4 tetrahedra that share corners with eight equivalent SbIn4 tetrahedra.
DOI: 10.17188/1695151
title: Materials Data on Y4Co16B3C by Materials Project

description: Y4Co16B3C crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Co atoms. All Y–Co bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co, three equivalent B, and three equivalent C atoms. All Y–Co bond lengths are 2.86 Å. All Y–B bond lengths are 2.90 Å. All Y–C bond lengths are 2.90 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six B atoms. All Y–Co bond lengths are 2.89 Å. All Y–B bond lengths are 2.90 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two Co, one B, and one C atom. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths. The Co–B bond length is 2.00 Å. The Co–C bond length is 1.98 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two Co, and two B atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Co–Co bond lengths. There are one shorter (2.03 Å) and one longer (2.04 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. C is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.
DOI: 10.17188/1695152
title: Materials Data on Na3WO4 by Materials Project

description: Na3WO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent WO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.36 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent WO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. W5+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with twelve NaO4 tetrahedra. All W–O bond lengths are 1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one W5+ atom to form corner-sharing ONa3W tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one W5+ atom to form corner-sharing ONa3W tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one W5+ atom to form corner-sharing ONa3W tetrahedra.
DOI: 10.17632/dxw5mz55hk.1
title: Serum uric acid between metabolic syndrome and insulin resistance

description: Serum uric acid between metabolic syndrome and insulin resistance among health personnel from a public hospital in Peru
DOI: 10.17188/1695155
title: Materials Data on GaB2N3 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: 10.17188/1695156
title: Materials Data on TiCrS4 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: 10.17188/1695157
title: Materials Data on Na3BiF6 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: 10.17188/1695158
title: Materials Data on H12C4NClO4 by Materials Project

description: (CH3)4NClO4 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two 3-azoniaspiro[2.2]pentane molecules, two 3-azoniaspiro[2.2]pentane molecules, eight hydrogen molecules, four water molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1695159
title: Materials Data on Ca3Mn4BiO12 by Materials Project

description: Ca3Mn4BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Mn+3.75+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Mn+3.75+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Mn+3.75+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn+3.75+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn+3.75+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms.