cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652803
title: Materials Data on PrSnIr by Materials Project

description: PrIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (3.08 Å) and four longer (3.10 Å) Pr–Ir bond lengths. There are two shorter (3.31 Å) and four longer (3.42 Å) Pr–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.87 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Pr and four Ir atoms.
DOI: 10.17188/1652804
title: Materials Data on BaSr(FeO2)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: 10.17188/1652805
title: Materials Data on Cs3Mo5P7O24 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: 10.17188/1652806
title: Materials Data on Mg2(AlSi2)3 by Materials Project

description: Mg2(AlSi2)3 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to one Al and seven Si atoms. The Mg–Al bond length is 2.71 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Al–Si bond distances ranging from 2.73–3.04 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to two equivalent Mg and four equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Mg, six Al, and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg, two equivalent Al, and three equivalent Si atoms.
DOI: 10.17188/1652807
title: Materials Data on CaO2 by Materials Project

description: CaO2 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CaO2 sheet oriented in the (0, 0, 1) direction. Ca is bonded to six equivalent O atoms to form distorted edge-sharing CaO6 octahedra. All Ca–O bond lengths are 2.36 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent Ca atoms.
DOI: 10.17188/1652808
title: Materials Data on Mn2InAgTe4 by Materials Project

description: Mn2AgInTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent AgTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Mn–Te bond lengths are 2.75 Å. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All Ag–Te bond lengths are 2.82 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded to two equivalent Mn2+, one Ag1+, and one In3+ atom to form corner-sharing TeMn2InAg tetrahedra.
DOI: 10.17188/1652809
title: Materials Data on Y2N6O25 by Materials Project

description: Y(N2O7)2YN2O11 crystallizes in the orthorhombic C222_1 space group. The structure is zero-dimensional and consists of four Y(N2O7)2 clusters and four YN2O11 clusters. In each Y(N2O7)2 cluster, Y is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Y–O bond distances ranging from 2.35–2.57 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Y and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In each YN2O11 cluster, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.28–2.54 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.29 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one Y atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in a single-bond geometry to one Y atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Y and one N atom.
DOI: 10.17188/1652810
title: Materials Data on CaNi3 by Materials Project

description: CaNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.87–3.05 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.16 Å) Ca–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ca and seven Ni atoms to form a mixture of edge, corner, and face-sharing NiCa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.50 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form NiCa6Ni6 cuboctahedra that share corners with twelve equivalent NiCa5Ni7 cuboctahedra, edges with six equivalent NiCa6Ni6 cuboctahedra, and faces with eighteen equivalent NiCa5Ni7 cuboctahedra.
DOI: 10.17188/1652811
title: Materials Data on Li2Si2NiO6 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: 10.17188/1652812
title: Materials Data on YbGe2Pd by Materials Project

description: YbPdGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Pd and ten Ge atoms. All Yb–Pd bond lengths are 3.25 Å. There are a spread of Yb–Ge bond distances ranging from 3.28–3.46 Å. In the second Yb site, Yb is bonded in a 2-coordinate geometry to six equivalent Pd and nine Ge atoms. There are four shorter (3.26 Å) and two longer (3.31 Å) Yb–Pd bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.02–3.50 Å. Pd is bonded in a 10-coordinate geometry to five Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.70 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Yb and two equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Yb, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1652813
title: Materials Data on BrO by Materials Project

description: BrO is Boron Nitride-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BrO sheets oriented in the (0, 0, 1) direction. O is bonded in a trigonal planar geometry to three equivalent Br atoms. All O–Br bond lengths are 2.20 Å. Br is bonded in a trigonal planar geometry to three equivalent O atoms.
DOI: 10.17188/1652814
title: Materials Data on Sc2Ge4Mo3 by Materials Project

description: Sc2Mo3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.74–2.95 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.61–2.77 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.55–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Mo, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Mo, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Mo, and one Ge atom.
DOI: 10.17188/1652816
title: Materials Data on Cs2CdGe3S8 by Materials Project

description: Cs2CdGe3S8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.04 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four GeS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra and corners with two GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.18–2.31 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.18–2.29 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.17–2.29 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Cd2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Cd2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Cd2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ge4+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Cd2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms.
DOI: 10.17188/1652817
title: Materials Data on Ga40CuMo8 by Materials Project

description: Mo8CuGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 9-coordinate geometry to one Cu and nine Ga atoms. The Mo–Cu bond length is 3.02 Å. There are a spread of Mo–Ga bond distances ranging from 2.59–2.70 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.70 Å. Cu is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. All Cu–Ga bond lengths are 2.75 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.78 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Cu, and five Ga atoms.
DOI: 10.17188/1652819
title: Materials Data on Cs2CaP2O7 by Materials Project

description: Cs2CaP2O7 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.60 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–23°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Cs1+ and two P5+ atoms.
DOI: 10.17188/1652820
title: Materials Data on Li6TiMn3(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1652821
title: Materials Data on SbPbBrO2 by Materials Project

description: PbSbO2Br crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two PbSbO2Br sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pb–O bond lengths are 2.48 Å. All Pb–Br bond lengths are 3.33 Å. Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sb–O bond lengths are 2.19 Å. O2- is bonded to two equivalent Pb2+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing OSb2Pb2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1652822
title: Materials Data on TiFeO4 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: 10.17188/1652823
title: Materials Data on ScHO2 by Materials Project

description: ScOOH crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.14 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+ and one H1+ atom.
DOI: 10.17188/1652824
title: Materials Data on CsTmMnSe3 by Materials Project

description: CsTmMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.94 Å. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with two equivalent TmSe6 octahedra, edges with two equivalent TmSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.87 Å) and two longer (2.88 Å) Tm–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent TmSe6 octahedra. There are two shorter (2.48 Å) and two longer (2.58 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1652826
title: Materials Data on Hf(Nb2B3)4 by Materials Project

description: Hf(Nb2B3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf4+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing HfB12 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.53 Å) Hf–B bond lengths. There are four inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.40–2.58 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.59 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.58 Å. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.51 Å) Nb–B bond lengths. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Nb+2.50+ and three B2- atoms. There is one shorter (1.82 Å) and two longer (1.85 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six Nb+2.50+ and three B2- atoms. Both B–B bond lengths are 1.85 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Hf4+, two equivalent Nb+2.50+, and three B2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to seven Nb+2.50+ and two equivalent B2- atoms. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to seven Nb+2.50+ and two equivalent B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent Hf4+, five Nb+2.50+, and two equivalent B2- atoms.
DOI: 10.17188/1652827
title: Materials Data on Cu9S5 by Materials Project

description: Cu9S5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.82 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.43–2.92 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded in a distorted hexagonal bipyramidal geometry to eight Cu+1.11+ atoms.
DOI: 10.17188/1652828
title: Materials Data on Li4Mn5Nb3O16 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: 10.17188/1652829
title: Materials Data on KMn2Zn3(Si2O5)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations