cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276767
title: Materials Data on Ce4In8Ni7 by Materials Project

description: Ce4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.70 Å) and two longer (3.10 Å) Ce–Ni bond lengths. There are a spread of Ce–In bond distances ranging from 3.29–3.53 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Ce–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Ce–In bond distances ranging from 3.26–3.59 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to six Ni and six In atoms. There are two shorter (2.64 Å) and four longer (3.46 Å) Ce–Ni bond lengths. There are four shorter (3.39 Å) and two longer (3.53 Å) Ce–In bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three Ce, four Ni, and three In atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.59 Å. There are one shorter (2.53 Å) and two longer (2.64 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce, four equivalent Ni, and four In atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, one Ni, and five In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.87 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to four Ce, one Ni, and five In atoms. The Ni–Ni bond length is 2.83 Å. There are a spread of Ni–In bond distances ranging from 2.58–2.70 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ce, six Ni, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ce, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.04–3.20 Å. In the third In site, In is bonded in a distorted water-like geometry to four Ce, two equivalent Ni, and four equivalent In atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.00 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Ce, two equivalent Ni, and two equivalent In atoms. In the sixth In site, In is bonded to four equivalent Ce, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InCe4In4Ni4 cuboctahedra. In the seventh In site, In is bonded to four equivalent Ce and eight Ni atoms to form distorted face-sharing InCe4Ni8 cuboctahedra.
DOI: 10.17188/1276768
title: Materials Data on Gd3(AlNi3)2 by Materials Project

description: Gd3Ni6Al2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.81 Å) and four longer (3.01 Å) Gd–Ni bond lengths. All Gd–Al bond lengths are 3.19 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Gd, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.59 Å. Both Ni–Al bond lengths are 2.48 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Gd and six equivalent Ni atoms.
DOI: 10.17188/1276769
title: Materials Data on Pu3Sn by Materials Project

description: Pu3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Sn atoms to form distorted PuPu8Sn4 cuboctahedra that share corners with twelve equivalent PuPu8Sn4 cuboctahedra, edges with eight equivalent SnPu12 cuboctahedra, edges with sixteen equivalent PuPu8Sn4 cuboctahedra, faces with four equivalent SnPu12 cuboctahedra, and faces with fourteen equivalent PuPu8Sn4 cuboctahedra. All Pu–Pu bond lengths are 3.35 Å. All Pu–Sn bond lengths are 3.35 Å. Sn is bonded to twelve equivalent Pu atoms to form SnPu12 cuboctahedra that share corners with twelve equivalent SnPu12 cuboctahedra, edges with twenty-four equivalent PuPu8Sn4 cuboctahedra, faces with six equivalent SnPu12 cuboctahedra, and faces with twelve equivalent PuPu8Sn4 cuboctahedra.
DOI: 10.17188/1276770
title: Materials Data on CeNi3 by Materials Project

description: CeNi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.13 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.20 Å) Ce–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ce and seven Ni atoms to form distorted NiCe5Ni7 cuboctahedra that share corners with seventeen NiCe6Ni6 cuboctahedra, edges with eight equivalent NiCe5Ni7 cuboctahedra, and faces with fourteen NiCe5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.53 Å. In the second Ni site, Ni is bonded to six equivalent Ce and six equivalent Ni atoms to form NiCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Ni7 cuboctahedra, edges with six equivalent NiCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms.
DOI: 10.17188/1276771
title: Materials Data on Cu3Pd by Materials Project

description: Cu3Pd is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Cu atoms to form PdCu12 cuboctahedra that share corners with twelve equivalent PdCu12 cuboctahedra, edges with twenty-four CuCu8Pd4 cuboctahedra, faces with six equivalent PdCu12 cuboctahedra, and faces with twelve CuCu8Pd4 cuboctahedra. All Pd–Cu bond lengths are 2.63 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pd and eight equivalent Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve equivalent CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen equivalent CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the second Cu site, Cu is bonded to four equivalent Pd and eight Cu atoms to form CuCu8Pd4 cuboctahedra that share corners with twelve equivalent CuCu8Pd4 cuboctahedra, edges with eight equivalent PdCu12 cuboctahedra, edges with sixteen CuCu8Pd4 cuboctahedra, faces with four equivalent PdCu12 cuboctahedra, and faces with fourteen CuCu8Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å.
DOI: 10.17188/1276772
title: Materials Data on HoCu5 by Materials Project

description: HoCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.91 Å) and four longer (3.04 Å) Ho–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho and nine Cu atoms to form distorted CuHo3Cu9 cuboctahedra that share corners with eighteen equivalent CuHo3Cu9 cuboctahedra, corners with three equivalent CuHo4Cu12 tetrahedra, edges with six equivalent CuHo3Cu9 cuboctahedra, faces with eighteen equivalent CuHo3Cu9 cuboctahedra, and faces with seven equivalent CuHo4Cu12 tetrahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.90 Å. In the second Cu site, Cu is bonded to four equivalent Ho and twelve equivalent Cu atoms to form distorted CuHo4Cu12 tetrahedra that share corners with twelve equivalent CuHo3Cu9 cuboctahedra, faces with twenty-eight equivalent CuHo3Cu9 cuboctahedra, and faces with twelve equivalent CuHo4Cu12 tetrahedra.
DOI: 10.17188/1276773
title: Materials Data on Ba2Mn2Si2O9 (SG:61) 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: 10.17188/1276774
title: Materials Data on Mn8Zn14Ga27 by Materials Project

description: Mn8Zn14Ga27 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to three Zn and seven Ga atoms. There are a spread of Mn–Zn bond distances ranging from 2.69–2.78 Å. There are a spread of Mn–Ga bond distances ranging from 2.43–2.50 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to four Zn and six Ga atoms. There are one shorter (2.71 Å) and three longer (2.81 Å) Mn–Zn bond lengths. There are three shorter (2.43 Å) and three longer (2.47 Å) Mn–Ga bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to two equivalent Mn and six equivalent Ga atoms. All Zn–Ga bond lengths are 2.73 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two Mn, five Zn, and four Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–2.80 Å. There are a spread of Zn–Ga bond distances ranging from 2.72–2.82 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Mn, five Zn, and four Ga atoms. All Zn–Zn bond lengths are 2.77 Å. There are a spread of Zn–Ga bond distances ranging from 2.71–2.83 Å. In the fourth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mn, two equivalent Zn, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.78 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Mn, two equivalent Zn, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.88 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two Mn, one Zn, and five Ga atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mn, two Zn, and five Ga atoms. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Mn, four Zn, and four Ga atoms.
DOI: 10.17188/1276775
title: Materials Data on V2Cd6Se5O21 (SG:14) 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: 10.17188/1276776
title: Materials Data on DyNiSn2 by Materials Project

description: DyNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Dy–Ni bond distances ranging from 3.28–3.46 Å. There are a spread of Dy–Sn bond distances ranging from 3.13–3.20 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Dy–Ni bond lengths are 3.09 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.49 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.14 Å) and two longer (3.24 Å) Dy–Ni bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.17–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.78 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.74 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Dy, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Dy and three Ni atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to four Dy and two Ni atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to four Dy, three Ni, and two equivalent Sn atoms.
DOI: 10.17188/1276777
title: Materials Data on Gd3AlC by Materials Project

description: Gd3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Gd–Al bond lengths are 3.49 Å. Both Gd–C bond lengths are 2.47 Å. Al is bonded to twelve equivalent Gd atoms to form AlGd12 cuboctahedra that share corners with twelve equivalent AlGd12 cuboctahedra, faces with six equivalent AlGd12 cuboctahedra, and faces with eight equivalent CGd6 octahedra. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share corners with six equivalent CGd6 octahedra and faces with eight equivalent AlGd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276778
title: Materials Data on Cs2NaSmCl6 by Materials Project

description: Cs2NaSmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent SmCl6 octahedra. All Cs–Cl bond lengths are 3.90 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.81 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.70 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Sm3+ atom.
DOI: 10.17188/1276779
title: Materials Data on CsLi3Br4 by Materials Project

description: CsLi3Br4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded to seven Br1- atoms to form distorted CsBr7 pentagonal bipyramids that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with four equivalent LiBr4 tetrahedra, corners with four LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, edges with two equivalent LiBr4 tetrahedra, edges with three LiBr5 trigonal bipyramids, and faces with two equivalent CsBr7 pentagonal bipyramids. There are a spread of Cs–Br bond distances ranging from 3.56–3.81 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with four equivalent CsBr7 pentagonal bipyramids, corners with two equivalent LiBr4 tetrahedra, corners with five LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, and an edgeedge with one LiBr5 trigonal bipyramid. There are a spread of Li–Br bond distances ranging from 2.56–2.79 Å. In the second Li1+ site, Li1+ is bonded to five Br1- atoms to form distorted LiBr5 trigonal bipyramids that share corners with two equivalent CsBr7 pentagonal bipyramids, a cornercorner with one LiBr4 tetrahedra, corners with four equivalent LiBr5 trigonal bipyramids, edges with two equivalent CsBr7 pentagonal bipyramids, an edgeedge with one LiBr4 tetrahedra, and edges with four equivalent LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.53–2.94 Å. In the third Li1+ site, Li1+ is bonded to five Br1- atoms to form LiBr5 trigonal bipyramids that share corners with two equivalent CsBr7 pentagonal bipyramids, corners with four equivalent LiBr4 tetrahedra, corners with four equivalent LiBr5 trigonal bipyramids, an edgeedge with one CsBr7 pentagonal bipyramid, and edges with four equivalent LiBr5 trigonal bipyramids. There are a spread of Li–Br bond distances ranging from 2.65–2.83 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms. In the second Br1- site, Br1- is bonded to five Li1+ atoms to form corner-sharing BrLi5 trigonal bipyramids. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cs1+ and four Li1+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Li1+ atoms.
DOI: 10.17188/1276780
title: Materials Data on BaGd2Mn2O7 (SG:136) 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: 10.17188/1276781
title: Materials Data on Cs2NaErCl6 by Materials Project

description: Cs2NaErCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent ErCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Er3+ atom.
DOI: 10.17188/1276782
title: Materials Data on CsCrI3 by Materials Project

description: CsCrI3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent CrI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent CrI6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Cs–I bond distances ranging from 4.08–4.48 Å. Cr2+ is bonded to six I1- atoms to form CrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent CrI6 octahedra. There are a spread of Cr–I bond distances ranging from 2.79–3.08 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1276783
title: Materials Data on Cs2KTbCl6 by Materials Project

description: Cs2KTbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent TbCl6 octahedra. All Cs–Cl bond lengths are 4.03 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent TbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.65 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Tb3+ atom.
DOI: 10.17188/1276784
title: Materials Data on MgMn2O4 by Materials Project

description: MgMn2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. All Mg–O bond lengths are 2.12 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four equivalent MgO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.97 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. All Mn–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Mn3+ atoms to form a mixture of edge and corner-sharing OMg2Mn3 square pyramids.