cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749101
title: Materials Data on MnBePO5 by Materials Project

description: BeMnPO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.70 Å. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.60 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Be2+ and one Mn3+ atom.
DOI: 10.17188/1749102
title: Materials Data on Ba(H9O5)2 by Materials Project

description: Ba(HO)10(H2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen hydrogen molecules and two Ba(HO)10 ribbons oriented in the (0, 1, 0) direction. In each Ba(HO)10 ribbon, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–2.97 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond 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 single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.30 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.42 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one H1+, and one O2- atom.
DOI: 10.17188/1749103
title: Materials Data on Y(Co2B)6 by Materials Project

description: YCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Y–B bond lengths are 3.04 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. All Co–B bond lengths are 2.10 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Y3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1749104
title: Materials Data on YTl2P2S7 by Materials Project

description: YTl2P2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.79–2.99 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.69 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.05 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Tl1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, two Tl1+, and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, two equivalent Tl1+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Tl1+, and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, three Tl1+, and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Y3+, three Tl1+, and one P+4.50+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to one Y3+, three equivalent Tl1+, and one P+4.50+ atom.
DOI: 10.17188/1749105
title: Materials Data on BaU(SeO4)2 by Materials Project

description: BaU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.02 Å. U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.91–2.70 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one U6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.36 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one U6+ atom.
DOI: 10.17188/1749106
title: Materials Data on Sr2P7I by Materials Project

description: Sr2P7I crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to twelve P+0.43- and one I1- atom. There are a spread of Sr–P bond distances ranging from 3.20–3.39 Å. The Sr–I bond length is 3.39 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to four P+0.43- and three equivalent I1- atoms. There are one shorter (3.18 Å) and three longer (3.24 Å) Sr–P bond lengths. All Sr–I bond lengths are 3.59 Å. There are three inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one Sr2+ and three equivalent P+0.43- atoms to form PSrP3 tetrahedra that share corners with three equivalent PSr3P2 square pyramids and corners with three equivalent ISr4 trigonal pyramids. All P–P bond lengths are 2.19 Å. In the second P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form distorted PSr3P2 square pyramids that share corners with six equivalent PSr3P2 square pyramids, a cornercorner with one PSrP3 tetrahedra, corners with three equivalent ISr4 trigonal pyramids, edges with four equivalent PSr3P2 square pyramids, and an edgeedge with one ISr4 trigonal pyramid. The P–P bond length is 2.17 Å. In the third P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three P+0.43- atoms. Both P–P bond lengths are 2.29 Å. I1- is bonded to four Sr2+ atoms to form ISr4 trigonal pyramids that share corners with nine equivalent PSr3P2 square pyramids, corners with three equivalent PSrP3 tetrahedra, corners with six equivalent ISr4 trigonal pyramids, and edges with three equivalent PSr3P2 square pyramids.
DOI: 10.17188/1749107
title: Materials Data on Ta2O5 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: 10.17188/1749109
title: Materials Data on RbLi3S2O9 by Materials Project

description: RbLi3S2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.93 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.87–2.17 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.49 Å) and two longer (1.54 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Li and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to one Rb, one Li, and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Li and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li and one O atom.
DOI: 10.17188/1749110
title: Materials Data on SrP2(HO4)2 by Materials Project

description: SrP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr, one P, and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Sr and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr, one P, and one H atom.
DOI: 10.17188/1749111
title: Materials Data on Ca5Cr3O13 by Materials Project

description: Ca5Cr3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CrO4 tetrahedra and an edgeedge with one CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.55 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.68 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom.
DOI: 10.17188/1749112
title: Materials Data on Fe3Ni2Te(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: 10.17188/1749113
title: Materials Data on NdEuAg2 by Materials Project

description: EuNdAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Eu–Ag bond lengths are 3.28 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Nd–Ag bond lengths are 3.28 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Nd atoms.
DOI: 10.17188/1749114
title: Materials Data on VFe2(PO4)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: 10.17188/1749115
title: Materials Data on Ca3Zr2AlFeSiO12 by Materials Project

description: Ca3Zr2FeAlSiO12 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.57 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.79 Å) and two longer (1.80 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Si–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCa2ZrFe tetrahedra. In the second O2- site, O2- is bonded to two Ca2+, one Zr4+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OCa2ZrFe tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1749117
title: Materials Data on La2ZnSb4 by Materials Project

description: La2ZnSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.29 Å) and four longer (3.41 Å) La–Sb bond lengths. Zn2+ is bonded to four equivalent Sb2- atoms to form corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.72 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Zn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å.
DOI: 10.17188/1749118
title: Materials Data on CaNdMn2O6 by Materials Project

description: CaNdMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.71 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms.