cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705907
title: Materials Data on Ca5(GeO5)2 by Materials Project

description: Ca5(GeO5)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with eight CaO6 octahedra, corners with three equivalent GeO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.76 Å) and three longer (1.80 Å) Ge–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Ge atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Ge atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Ge atom. In the fourth O site, O is bonded to three Ca and one Ge atom to form distorted corner-sharing OCa3Ge tetrahedra. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Ca atoms.
DOI: 10.17188/1705908
title: Materials Data on K2Be2Co(O3F4)2 by Materials Project

description: K2Be2Co(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (3.03 Å) and one longer (3.10 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.62–2.90 Å. Be is bonded in a tetrahedral geometry to four F atoms. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.82 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one K and one Co atom. In the third O site, O is bonded in a single-bond geometry to one K and one Co atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one K and one Be atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Be atom. In the third F site, F is bonded in a distorted single-bond geometry to one K and one Be atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent K and one Be atom.
DOI: 10.17188/1705910
title: Materials Data on Er3(Co2Sn)4 by Materials Project

description: Er3(Co2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Er–Co bond distances ranging from 3.02–3.37 Å. There are a spread of Er–Sn bond distances ranging from 3.15–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Er and four Sn atoms. There are three shorter (2.50 Å) and one longer (2.63 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Er, seven Co, and three equivalent Sn atoms to form distorted CoEr2Co7Sn3 cuboctahedra that share corners with four equivalent CoEr2Co7Sn3 cuboctahedra, corners with five equivalent SnEr4Co8 cuboctahedra, faces with six equivalent SnEr4Co8 cuboctahedra, and faces with eight CoEr2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.62 Å. There are one shorter (2.62 Å) and two longer (2.64 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.64–2.78 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnEr4Co8 cuboctahedra, faces with six equivalent SnEr4Co8 cuboctahedra, and faces with eight CoEr2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.66 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Er and eight Co atoms to form distorted SnEr4Co8 cuboctahedra that share corners with four equivalent SnEr4Co8 cuboctahedra, corners with six CoEr2Co7Sn3 cuboctahedra, faces with eight CoEr2Co7Sn3 cuboctahedra, and faces with eight equivalent SnEr4Co8 cuboctahedra.
DOI: 10.17188/1705911
title: Materials Data on Ho2Mn12GaGe11 by Materials Project

description: Ho2Mn12GaGe11 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to one Ga and seven Ge atoms to form distorted HoGaGe7 hexagonal bipyramids that share a cornercorner with one GeHoMn6Ga hexagonal bipyramid and edges with six equivalent HoGaGe7 hexagonal bipyramids. The Ho–Ga bond length is 2.80 Å. There are one shorter (2.80 Å) and six longer (2.99 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded to eight Ge atoms to form distorted edge-sharing HoGe8 hexagonal bipyramids. There are a spread of Ho–Ge bond distances ranging from 2.78–2.99 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Ge atoms. Both Mn–Ga bond lengths are 2.70 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.51–2.69 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.69 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.51–2.69 Å. Ga is bonded in a 8-coordinate geometry to one Ho, six equivalent Mn, and one Ge atom. The Ga–Ge bond length is 2.53 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Ho and six Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Ho and six Mn atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six Mn atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Mn atoms. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to one Ho, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the sixth Ge site, Ge is bonded to one Ho, six equivalent Mn, and one Ga atom to form distorted GeHoMn6Ga hexagonal bipyramids that share a cornercorner with one HoGaGe7 hexagonal bipyramid and corners with six equivalent GeHoMn6Ga hexagonal bipyramids. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to one Ho, six equivalent Mn, and one Ge atom.
DOI: 10.17188/1705913
title: Materials Data on Er2TeS2 by Materials Project

description: Er2TeS2 is Corundum-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er3+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form a mixture of edge and corner-sharing ErTe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. Both Er–Te bond lengths are 3.05 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) Er–S bond lengths. Te2- is bonded in a square co-planar geometry to four equivalent Er3+ atoms. S2- is bonded to four equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr4 trigonal pyramids.
DOI: 10.17188/1705914
title: Materials Data on LiSm(MoO4)2 by Materials Project

description: LiSm(MoO4)2 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.69 Å. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.49 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sm3+, and one Mo6+ atom.
DOI: 10.17188/1705916
title: Materials Data on Ba4Ce2BiO12 by Materials Project

description: Ba4Ce2BiO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six O atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.00 Å) and four longer (2.30 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ce–O bond distances ranging from 2.21–2.29 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Bi–O bond distances ranging from 2.09–2.22 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ba and one Ce atom. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Ce, and one Bi atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms.
DOI: 10.17188/1705917
title: Materials Data on MoH14C6N2(O2F)2 by Materials Project

description: MoC6N2H14(O2F)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MoC6N2H14(O2F)2 clusters. Mo2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (1.73 Å) and two longer (2.30 Å) Mo–O bond lengths. Both Mo–F bond lengths are 1.94 Å. There are three inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.26 Å. N3- is bonded in a trigonal planar geometry to three C atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo2+ and one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo2+ atom. F1- is bonded in a single-bond geometry to one Mo2+ atom.
DOI: 10.17188/1705918
title: Materials Data on Sb2SN2O5F6 by Materials Project

description: N2Sb2SO5F6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Sb2SO5F6 framework. In the Sb2SO5F6 framework, Sb4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.92–2.57 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent O2- and four F1- atoms. Both O–O bond lengths are 2.86 Å. There are two shorter (3.06 Å) and two longer (3.21 Å) O–F bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb4+, one S2-, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sb4+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one O2- atom.
DOI: 10.17188/1705919
title: Materials Data on YbNdPt2 by Materials Project

description: YbNdPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Yb–Pt bond lengths are 3.06 Å. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Nd–Pt bond lengths are 3.06 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Yb2+ and four equivalent Nd2+ atoms.
DOI: 10.17188/1705920
title: Materials Data on CrN3O8 by Materials Project

description: (CrO8)2(N2)3 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of six ammonia molecules and two CrO8 clusters. In each CrO8 cluster, Cr3+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There is four shorter (1.96 Å) and four longer (2.02 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom.
DOI: 10.17188/1705921
title: Materials Data on Na2MgFeF7 by Materials Project

description: Na2MgFeF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, edges with two equivalent FeF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–F bond distances ranging from 2.25–2.88 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.45 Å) and four longer (2.80 Å) Na–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.96 Å) and four longer (2.00 Å) Mg–F bond length. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–F bond distances ranging from 1.94–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1705922
title: Materials Data on Cs2TbAgCl6 by Materials Project

description: Cs2TbAgCl6 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 TbCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.66 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 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 Ag–Cl bond lengths are 2.79 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tb3+, and one Ag1+ atom.
DOI: 10.17188/1705923
title: Materials Data on HgN2O3 by Materials Project

description: (Hg3N5O9)2N2 crystallizes in the cubic P4_132 space group. The structure is three-dimensional and consists of four ammonia molecules and one Hg3N5O9 framework. In the Hg3N5O9 framework, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent N2+ and two equivalent O2- atoms. Both Hg–N bond lengths are 2.08 Å. Both Hg–O bond lengths are 2.87 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms. In the second N2+ site, N2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one N2+ atom.
DOI: 10.17188/1705924
title: Materials Data on Nb2(Co7B2)3 by Materials Project

description: Nb2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Nb–Co bond lengths are 2.43 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.51 Å. In the second Co site, Co is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing CoNbB3 tetrahedra. All Co–B bond lengths are 2.08 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1705925
title: Materials Data on K2FeI4 by Materials Project

description: K2FeI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.53–3.73 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.57–3.74 Å. Fe2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Fe–I bond distances ranging from 2.62–2.64 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second I1- site, I1- is bonded to four K1+ and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Fe square pyramids. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom.
DOI: 10.17188/1705926
title: Materials Data on Li10Mn3Cr3(FeO8)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: 10.17188/1705927
title: Materials Data on NbCr3(AgS4)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: 10.17188/1705929
title: Materials Data on RbSbN2 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