cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748788
title: Materials Data on Cr12BP3 by Materials Project

description: Cr12BP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.17 Å. There are one shorter (2.38 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.36 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Cr–P bond lengths. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.39 Å. In the fourth Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.26 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Cr–P bond lengths. In the fifth Cr site, Cr is bonded in a 2-coordinate geometry to one B and one P atom. The Cr–B bond length is 2.21 Å. The Cr–P bond length is 2.34 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.35 Å) Cr–P bond lengths. In the seventh Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) Cr–P bond lengths. In the eighth Cr site, Cr is bonded in a 2-coordinate geometry to one B and one P atom. The Cr–B bond length is 2.22 Å. The Cr–P bond length is 2.35 Å. In the ninth Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) Cr–B bond lengths. There are one shorter (2.37 Å) and one longer (2.38 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.29–2.33 Å. In the eleventh Cr site, Cr is bonded to one B and three P atoms to form distorted corner-sharing CrBP3 tetrahedra. The Cr–B bond length is 2.20 Å. There are a spread of Cr–P bond distances ranging from 2.31–2.35 Å. In the twelfth Cr site, Cr is bonded in a 4-coordinate geometry to one B and three P atoms. The Cr–B bond length is 2.19 Å. There are a spread of Cr–P bond distances ranging from 2.30–2.40 Å. B is bonded in a 9-coordinate geometry to nine Cr atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Cr atoms.
DOI: 10.17188/1748789
title: Materials Data on YThC3 by Materials Project

description: ThYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine C+2.33- atoms. There are a spread of Th–C bond distances ranging from 2.54–2.85 Å. Y3+ is bonded in a 6-coordinate geometry to six C+2.33- atoms. There are three shorter (2.55 Å) and three longer (2.67 Å) Y–C bond lengths. There are two inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded to two equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th2C trigonal bipyramids that share corners with twelve equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th4C pentagonal bipyramids, and edges with four equivalent CY2Th2C trigonal bipyramids. The C–C bond length is 1.38 Å. In the second C+2.33- site, C+2.33- is bonded to four equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th4C pentagonal bipyramids that share corners with eight equivalent CY2Th4C pentagonal bipyramids, corners with twelve equivalent CY2Th2C trigonal bipyramids, edges with two equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th2C trigonal bipyramids, and faces with four equivalent CY2Th4C pentagonal bipyramids.
DOI: 10.17188/1748790
title: Materials Data on Li9Cr4C8(SO16)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: 10.17188/1748791
title: Materials Data on Sr5Mg by Materials Project

description: Sr5Mg is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr10Mg2 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.07–4.16 Å. Both Sr–Mg bond lengths are 4.14 Å. In the second Sr site, Sr is bonded to nine Sr and three equivalent Mg atoms to form distorted SrSr9Mg3 cuboctahedra that share corners with six equivalent MgSr12 cuboctahedra, corners with twelve equivalent SrSr9Mg3 cuboctahedra, edges with eighteen SrSr10Mg2 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are three shorter (4.10 Å) and one longer (4.16 Å) Sr–Sr bond lengths. All Sr–Mg bond lengths are 4.10 Å. In the third Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr9Mg3 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are four shorter (4.07 Å) and two longer (4.15 Å) Sr–Sr bond lengths. Both Sr–Mg bond lengths are 4.14 Å. In the fourth Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form distorted SrSr10Mg2 cuboctahedra that share corners with eighteen SrSr10Mg2 cuboctahedra, edges with four equivalent MgSr12 cuboctahedra, edges with fourteen SrSr9Mg3 cuboctahedra, faces with four equivalent MgSr12 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.07–4.16 Å. Both Sr–Mg bond lengths are 4.14 Å. Mg is bonded to twelve Sr atoms to form distorted MgSr12 cuboctahedra that share corners with six equivalent MgSr12 cuboctahedra, corners with twelve equivalent SrSr9Mg3 cuboctahedra, edges with six equivalent MgSr12 cuboctahedra, edges with twelve SrSr10Mg2 cuboctahedra, and faces with twenty SrSr10Mg2 cuboctahedra.
DOI: 10.17188/1748792
title: Materials Data on GaSi3 by Materials Project

description: GaSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ga is bonded to twelve Si atoms to form a mixture of distorted corner, edge, and face-sharing GaSi12 cuboctahedra. There are four shorter (2.62 Å) and eight longer (2.96 Å) Ga–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Ga and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the second Si site, Si is bonded in a square co-planar geometry to four equivalent Ga atoms.
DOI: 10.17188/1748793
title: Materials Data on Li3V5Cr2O12 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: 10.17188/1748794
title: Materials Data on Sr2CaI6 by Materials Project

description: Sr2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.31–3.51 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.09–3.14 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and one Ca2+ atom.
DOI: 10.17188/1748795
title: Materials Data on Cr3Ru by Materials Project

description: Cr3Ru crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to two equivalent Cr and two equivalent Ru atoms. Both Cr–Cr bond lengths are 2.40 Å. Both Cr–Ru bond lengths are 2.56 Å. In the second Cr site, Cr is bonded in a distorted body-centered cubic geometry to eight Cr atoms. All Cr–Cr bond lengths are 2.57 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Cr atoms.
DOI: 10.17188/1748796
title: Materials Data on LiCo3NiO8 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: 10.17188/1748798
title: Materials Data on CaSi2NiO6 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: 10.17188/1748799
title: Materials Data on Hf5Zr5Ga6 by Materials Project

description: Hf5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.86–2.88 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.76–3.10 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.77–3.11 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.76–3.11 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.76–3.11 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Hf and five Zr atoms.
DOI: 10.17188/1748800
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1748801
title: Materials Data on Pr2Mn17C2 by Materials Project

description: Pr2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a distorted bent 120 degrees geometry to eight Mn and two equivalent C atoms. There are a spread of Pr–Mn bond distances ranging from 3.00–3.42 Å. Both Pr–C bond lengths are 2.57 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with four equivalent CPr2Mn4 octahedra, edges with three MnPr2Mn10 cuboctahedra, edges with two equivalent CPr2Mn4 octahedra, and faces with three MnPr2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.75 Å. In the second Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.42–2.71 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. There are four shorter (2.43 Å) and two longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with two equivalent CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, faces with four MnPr2Mn10 cuboctahedra, and faces with two equivalent CPr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.67 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are one shorter (2.58 Å) and one longer (2.71 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.91 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Pr and nine Mn atoms. The Mn–Mn bond length is 2.61 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Pr and thirteen Mn atoms. The Mn–Mn bond length is 2.33 Å. C is bonded to two equivalent Pr and four Mn atoms to form CPr2Mn4 octahedra that share corners with six MnPr2Mn10 cuboctahedra, corners with two equivalent CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, and faces with two equivalent MnPr2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.
DOI: 10.17188/1748802
title: Materials Data on LuAlO3 by Materials Project

description: LuAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Lu–O bond lengths are 2.60 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.84 Å. O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1748803
title: Materials Data on Tb3Co4Ge13 by Materials Project

description: Tb3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Tb–Co bond lengths are 3.10 Å. There are four shorter (3.08 Å) and eight longer (3.10 Å) Tb–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ge atoms. All Co–Ge bond lengths are 2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Tb, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.69–2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1748804
title: Materials Data on MnCdTe2 by Materials Project

description: MnCdTe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six equivalent CdTe4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.78 Å) Mn–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six equivalent CdTe4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.87 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing TeMn3Cd tetrahedra. In the second Te2- site, Te2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing TeMnCd3 tetrahedra.
DOI: 10.17188/1748805
title: Materials Data on K2NdBr5 by Materials Project

description: K2NdBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.36–3.59 Å. Nd3+ is bonded to seven Br1- atoms to form distorted edge-sharing NdBr7 pentagonal bipyramids. There are a spread of Nd–Br bond distances ranging from 2.96–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Nd trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Nd trigonal bipyramids.
DOI: 10.17188/1748806
title: Materials Data on Li6Fe5CuO12 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: 10.17188/1748807
title: Materials Data on In7Ni3 by Materials Project

description: Ni3In7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ni is bonded in a 9-coordinate geometry to one Ni and eight In atoms. The Ni–Ni bond length is 2.68 Å. There are four shorter (2.68 Å) and four longer (2.79 Å) Ni–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Ni atoms. In the second In site, In is bonded in a 4-coordinate geometry to three equivalent Ni and four equivalent In atoms. There are one shorter (2.87 Å) and three longer (3.00 Å) In–In bond lengths.
DOI: 10.17188/1748808
title: Materials Data on CrIrO4 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: 10.17188/1748809
title: Materials Data on Mn2Bi3Sb3O14 by Materials Project

description: Mn2Bi3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six equivalent SbO6 octahedra. There are two shorter (2.03 Å) and six longer (2.64 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mn–O bond lengths are 2.19 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.70 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–55°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OMnBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, one Bi3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to one Mn2+, two equivalent Bi3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMnBi2Sb tetrahedra.