cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704758
title: Materials Data on Sr2ErCu2(BiO4)2 by Materials Project

description: Sr2ErCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.78 Å. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.39 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and one longer (2.51 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–O bond distances ranging from 2.13–2.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Er3+, and two equivalent Cu+1.50+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr4CuBi octahedra. The corner-sharing octahedra tilt angles range from 0–26°.
DOI: 10.17188/1704759
title: Materials Data on Rb3AsI6 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: 10.17188/1704760
title: Materials Data on Dy2MnGe4 by Materials Project

description: Dy2MnGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to one Mn and ten Ge atoms. The Dy–Mn bond length is 3.07 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.13 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.12–3.31 Å. Mn is bonded in a 5-coordinate geometry to one Dy and five Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.28–2.34 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six Dy, one Mn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.72 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Mn atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Mn atoms.
DOI: 10.17188/1704761
title: Materials Data on CdH10S2(NO2)4 by Materials Project

description: CdH4S2(NO4)2(NH3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules and one CdH4S2(NO4)2 ribbon oriented in the (1, 0, 0) direction. In the CdH4S2(NO4)2 ribbon, Cd2+ is bonded to two equivalent N2+ and four O2- atoms to form distorted CdN2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Cd–N bond lengths are 2.12 Å. There are two shorter (2.69 Å) and two longer (2.78 Å) Cd–O bond lengths. N2+ is bonded in a single-bond geometry to one Cd2+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CdN2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one H1+, and one S2- atom.
DOI: 10.17188/1704762
title: Materials Data on Li4V3Ni3(WO8)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: 10.17188/1704763
title: Materials Data on CeGaCu4 by Materials Project

description: CeCu4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Ga atoms. There are three shorter (3.02 Å) and twelve longer (3.31 Å) Ce–Cu bond lengths. All Ce–Ga bond lengths are 3.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, six equivalent Cu, and three equivalent Ga atoms to form distorted CuCe3Ga3Cu6 cuboctahedra that share corners with nine equivalent GaCe3Cu9 cuboctahedra, corners with twelve equivalent CuCe4Ga2Cu6 cuboctahedra, edges with six equivalent CuCe3Ga3Cu6 cuboctahedra, faces with three equivalent GaCe3Cu9 cuboctahedra, and faces with twenty CuCe3Ga3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 3.02 Å. In the second Cu site, Cu is bonded to four equivalent Ce, six Cu, and two equivalent Ga atoms to form CuCe4Ga2Cu6 cuboctahedra that share corners with four equivalent GaCe3Cu9 cuboctahedra, corners with twenty CuCe3Ga3Cu6 cuboctahedra, edges with ten equivalent CuCe4Ga2Cu6 cuboctahedra, faces with six equivalent GaCe3Cu9 cuboctahedra, and faces with sixteen CuCe3Ga3Cu6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.65 Å) Cu–Cu bond lengths. Both Cu–Ga bond lengths are 2.54 Å. Ga is bonded to three equivalent Ce and nine Cu atoms to form distorted GaCe3Cu9 cuboctahedra that share corners with twenty-one CuCe3Ga3Cu6 cuboctahedra, edges with six equivalent GaCe3Cu9 cuboctahedra, faces with two equivalent GaCe3Cu9 cuboctahedra, and faces with twenty-one CuCe3Ga3Cu6 cuboctahedra.
DOI: 10.17188/1704764
title: Materials Data on Eu4Zn51 by Materials Project

description: Eu4Zn51 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twenty-four Zn atoms. There are a spread of Eu–Zn bond distances ranging from 3.50–3.56 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to twenty-four Zn atoms. There are a spread of Eu–Zn bond distances ranging from 3.50–3.54 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to two Eu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.87 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.51–2.95 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Eu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.69 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.74 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.94 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.93 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Eu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.74 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Eu and ten Zn atoms. The Zn–Zn bond length is 2.64 Å. In the ninth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms. In the tenth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms.
DOI: 10.17188/1704765
title: Materials Data on Fe2CoAs2(H5O7)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: 10.17188/1704766
title: Materials Data on KSr2Nb5O15 by Materials Project

description: KSr2Nb5O15 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.22 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.11 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–38°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Nb–O bond distances ranging from 1.83–2.23 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Nb–O bond distances ranging from 1.85–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sr2+, and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1704767
title: Materials Data on K2RbTlF6 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: 10.17188/1704768
title: Materials Data on LiMn2O3F 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: 10.17188/1704769
title: Materials Data on LiMnVP2(HO5)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: 10.17188/1704770
title: Materials Data on Mg by Materials Project

description: Mg is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å.
DOI: 10.17188/1704771
title: Materials Data on LiSiAg2 by Materials Project

description: LiAg2Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to four equivalent Ag+1.50+ and four equivalent Si4- atoms. All Li–Ag bond lengths are 2.76 Å. All Li–Si bond lengths are 2.76 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a body-centered cubic geometry to four equivalent Ag+1.50+ and four equivalent Si4- atoms. All Ag–Ag bond lengths are 2.76 Å. All Ag–Si bond lengths are 2.76 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four equivalent Li1+ and four equivalent Ag+1.50+ atoms. Si4- is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Ag+1.50+ atoms.
DOI: 10.17188/1704772
title: Materials Data on SnH12C4(SCl2)2 by Materials Project

description: SnC4H12(SCl2)2 is Tungsten structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two methylsulfanylmethane;tetrachlorostannane molecules. Sn4+ is bonded in an octahedral geometry to two equivalent S2- and four Cl1- atoms. Both Sn–S bond lengths are 2.72 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Sn–Cl bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and two C2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1704773
title: Materials Data on Lu(FeSn)6 by Materials Project

description: LuFe6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Fe and eight Sn atoms to form distorted LuFe12Sn8 hexagonal bipyramids that share faces with twenty-four equivalent FeLu2Fe4Sn6 cuboctahedra and faces with six equivalent LuFe12Sn8 hexagonal bipyramids. All Lu–Fe bond lengths are 3.48 Å. There are two shorter (3.01 Å) and six longer (3.12 Å) Lu–Sn bond lengths. Fe is bonded to two equivalent Lu, four equivalent Fe, and six Sn atoms to form distorted FeLu2Fe4Sn6 cuboctahedra that share corners with fourteen equivalent FeLu2Fe4Sn6 cuboctahedra, edges with seven equivalent FeLu2Fe4Sn6 cuboctahedra, faces with nine equivalent FeLu2Fe4Sn6 cuboctahedra, and faces with four equivalent LuFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.83 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Lu, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.92 Å.
DOI: 10.17188/1704774
title: Materials Data on Cr(Si2O5)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: 10.17188/1704775
title: Materials Data on YbZnRh2 by Materials Project

description: YbRh2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Yb–Rh bond lengths are 2.73 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Zn atoms. All Rh–Zn bond lengths are 2.73 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1704776
title: Materials Data on Re2Ni(H2O3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1704777
title: Materials Data on Li2MnSiO4 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: 10.17188/1704778
title: Materials Data on Lu11Ge10 by Materials Project

description: Lu11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing LuGe7 pentagonal bipyramids. There are a spread of Lu–Ge bond distances ranging from 2.82–3.25 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.72–3.36 Å. In the third Lu site, Lu is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 3.16–3.58 Å. In the fourth Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.84–3.02 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Lu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Lu atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Lu atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Lu and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1704780
title: Materials Data on SnCS(NCl)2 by Materials Project

description: CN2SnSCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four cyanamide molecules and two SnSCl2 ribbons oriented in the (0, 0, 1) direction. In each SnSCl2 ribbon, Sn4+ is bonded to two equivalent S2- and three Cl1- atoms to form edge-sharing SnS2Cl3 trigonal bipyramids. There are one shorter (2.43 Å) and one longer (2.44 Å) Sn–S bond lengths. There are a spread of Sn–Cl bond distances ranging from 2.34–2.80 Å. S2- is bonded in a distorted L-shaped geometry to two equivalent Sn4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Sn4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1704781
title: Materials Data on Mn2In2Se5 by Materials Project

description: Mn2In2Se5 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mn2In2Se5 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with three equivalent MnSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and edges with nine equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.68 Å) and three longer (2.83 Å) Mn–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent MnSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.57 Å) and three longer (2.66 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one In3+ atom to form distorted SeMn3In tetrahedra that share corners with three equivalent SeMn6 octahedra, corners with six equivalent SeMn3In tetrahedra, and edges with three equivalent SeMn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to six equivalent Mn2+ atoms to form SeMn6 octahedra that share corners with six equivalent SeMn3In tetrahedra, edges with six equivalent SeMn6 octahedra, and edges with six equivalent SeMn3In tetrahedra.