cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683191
title: Materials Data on V6Si5 by Materials Project

description: V6Si5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to seven Si+2.40- atoms to form distorted VSi7 pentagonal bipyramids that share corners with two equivalent VSi7 pentagonal bipyramids, corners with six equivalent VSi6 pentagonal pyramids, an edgeedge with one VSi7 pentagonal bipyramid, and faces with four equivalent VSi6 pentagonal pyramids. There are a spread of V–Si bond distances ranging from 2.55–2.70 Å. In the second V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) V–V bond lengths. There are four shorter (2.53 Å) and two longer (2.77 Å) V–Si bond lengths. In the third V2+ site, V2+ is bonded in a 8-coordinate geometry to two equivalent V2+ and six Si+2.40- atoms. Both V–V bond lengths are 2.47 Å. There are a spread of V–Si bond distances ranging from 2.43–2.66 Å. In the fourth V2+ site, V2+ is bonded to six Si+2.40- atoms to form distorted VSi6 pentagonal pyramids that share corners with three equivalent VSi7 pentagonal bipyramids, corners with three equivalent VSi6 pentagonal pyramids, edges with two equivalent VSi6 pentagonal pyramids, faces with two equivalent VSi7 pentagonal bipyramids, and a faceface with one VSi6 pentagonal pyramid. There are a spread of V–Si bond distances ranging from 2.54–2.58 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine V2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to eight V2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six V2+ and two equivalent Si+2.40- atoms. There are one shorter (2.39 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to seven V2+ atoms.
DOI: 10.17188/1683192
title: Materials Data on Th2CoSi3 by Materials Project

description: Th2CoSi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th4+ is bonded in a distorted q4 geometry to nine Si4- atoms. There are three shorter (3.06 Å) and six longer (3.18 Å) Th–Si bond lengths. Co4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.37 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+ and three equivalent Co4+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Th4+ and three equivalent Si4- atoms.
DOI: 10.17188/1683193
title: Materials Data on Si5(PbN4)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: 10.17188/1683194
title: Materials Data on Y2Ti3(SiO4)3 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: 10.17188/1683195
title: Materials Data on K2BiH4Cl5O2 by Materials Project

description: K2BiH4O2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.84 Å. There are a spread of K–Cl bond distances ranging from 3.26–3.67 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.86 Å. There are a spread of K–Cl bond distances ranging from 3.30–3.50 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.27–3.38 Å. Bi3+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.67–2.86 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing ClK4Bi trigonal bipyramids. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Bi3+ atom.
DOI: 10.17188/1683196
title: Materials Data on Dy12Co5Bi by Materials Project

description: Dy12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Dy–Co bond distances ranging from 2.87–3.24 Å. The Dy–Bi bond length is 3.61 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.67 Å) and two longer (2.84 Å) Dy–Co bond lengths. The Dy–Bi bond length is 3.43 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are a spread of Dy–Co bond distances ranging from 2.67–3.35 Å. The Dy–Bi bond length is 3.39 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.35 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.20 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Dy atoms. Bi is bonded in a cuboctahedral geometry to twelve Dy atoms.
DOI: 10.17188/1683197
title: Materials Data on Na(WO3)8 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: 10.17188/1683198
title: Materials Data on Tb3(Al3Ru)4 by Materials Project

description: Tb3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Tb–Ru bond lengths are 3.38 Å. There are a spread of Tb–Al bond distances ranging from 2.96–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.56–2.70 Å. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.40 Å) and six longer (2.59 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three Ru atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three equivalent Ru atoms. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three equivalent Tb and two equivalent Ru atoms.
DOI: 10.17188/1683199
title: Materials Data on SbPb3 by Materials Project

description: Pb3Sb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with six equivalent PbPb12 cuboctahedra, corners with twelve equivalent SbSb6Pb6 cuboctahedra, edges with eighteen PbPb12 cuboctahedra, faces with two equivalent SbSb6Pb6 cuboctahedra, and faces with eighteen PbPb12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.59 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to nine Pb and three equivalent Sb atoms to form distorted PbSb3Pb9 cuboctahedra that share corners with eighteen equivalent PbSb3Pb9 cuboctahedra, edges with six equivalent SbSb6Pb6 cuboctahedra, edges with twelve PbPb12 cuboctahedra, faces with six equivalent SbSb6Pb6 cuboctahedra, and faces with fourteen PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.46 Å. All Pb–Sb bond lengths are 3.51 Å. Sb is bonded to six equivalent Pb and six equivalent Sb atoms to form distorted SbSb6Pb6 cuboctahedra that share corners with six equivalent SbSb6Pb6 cuboctahedra, corners with twelve equivalent PbPb12 cuboctahedra, edges with six equivalent SbSb6Pb6 cuboctahedra, edges with twelve equivalent PbSb3Pb9 cuboctahedra, faces with six equivalent SbSb6Pb6 cuboctahedra, and faces with fourteen PbPb12 cuboctahedra. All Sb–Sb bond lengths are 3.46 Å.
DOI: 10.17188/1683201
title: Materials Data on Be3Cr2(SiO4)3 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: 10.17188/1683202
title: Materials Data on Al2Cu2Bi2S3Cl8 by Materials Project

description: Cu2Al2Bi2S3Cl8 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Cu2Al2Bi2S3Cl8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.10 Å) and three longer (2.17 Å) Al–Cl bond lengths. Bi3+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and a faceface with one BiS3Cl3 octahedra. All Bi–S bond lengths are 2.70 Å. All Bi–Cl bond lengths are 3.15 Å. S2- is bonded to two Cu1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.
DOI: 10.17188/1683203
title: Materials Data on MnOF 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: 10.17188/1683204
title: Materials Data on Li11V6O5F19 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: 10.17188/1683205
title: Materials Data on U5CrSb3 by Materials Project

description: U5CrSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent Cr and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing UCr2Sb5 pentagonal bipyramids. Both U–Cr bond lengths are 2.67 Å. There are a spread of U–Sb bond distances ranging from 3.11–3.34 Å. In the second U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Sb atoms. Both U–U bond lengths are 2.93 Å. All U–Sb bond lengths are 3.18 Å. Cr is bonded to six equivalent U atoms to form face-sharing CrU6 octahedra. Sb is bonded in a 9-coordinate geometry to nine U atoms.
DOI: 10.17188/1683206
title: Materials Data on TbDyC4 by Materials Project

description: DyTbC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Dy–C bond distances ranging from 2.46–2.69 Å. Tb3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.47 Å) and eight longer (2.69 Å) Tb–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Dy3+, two equivalent Tb3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent Dy3+, three equivalent Tb3+, and one C+1.50- atom.
DOI: 10.17188/1683207
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.00 Å. Si is bonded in a 8-coordinate geometry to six equivalent Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å.
DOI: 10.17188/1683208
title: Materials Data on NdTh by Materials Project

description: ThNd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Nd atoms to form ThNd6Th6 cuboctahedra that share corners with twelve ThNd6Th6 cuboctahedra, edges with twelve ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent ThNd6Th6 cuboctahedra, and faces with twelve NdNd6Th6 cuboctahedra. All Th–Th bond lengths are 3.59 Å. All Th–Nd bond lengths are 3.63 Å. In the second Th site, Th is bonded to ten equivalent Th and six Nd atoms to form ThNd6Th10 cuboctahedra that share corners with ten NdNd6Th6 cuboctahedra, corners with twelve ThNd6Th6 cuboctahedra, edges with eight NdNd6Th6 cuboctahedra, edges with sixteen ThNd6Th6 cuboctahedra, faces with sixteen equivalent ThNd6Th10 cuboctahedra, and faces with eighteen NdNd6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.59–7.18 Å. All Th–Nd bond lengths are 3.63 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six equivalent Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with twelve NdNd6Th6 cuboctahedra, edges with twelve equivalent ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with twelve equivalent ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å. In the second Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Th bond lengths are 3.63 Å. All Nd–Nd bond lengths are 3.59 Å. In the third Nd site, Nd is bonded to six Th and six equivalent Nd atoms to form NdNd6Th6 cuboctahedra that share corners with five equivalent ThNd6Th10 cuboctahedra, corners with twelve NdNd6Th6 cuboctahedra, edges with ten ThNd6Th6 cuboctahedra, edges with twelve NdNd6Th6 cuboctahedra, faces with six equivalent NdNd6Th6 cuboctahedra, and faces with fifteen ThNd6Th6 cuboctahedra. All Nd–Nd bond lengths are 3.59 Å.
DOI: 10.17188/1683209
title: Materials Data on Li2FeP2O7 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: 10.17188/1683210
title: Materials Data on Nd3HoZr4O14 by Materials Project

description: HoNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.57 Å) Ho–O bond lengths. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.11 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three equivalent Nd3+ atoms to form ONd3Ho tetrahedra that share corners with sixteen ONd3Ho tetrahedra and edges with six ONdHoZr2 tetrahedra. In the second O2- site, O2- is bonded to one Ho3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONdHoZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.
DOI: 10.17188/1683211
title: Materials Data on PrTl2InTe4 by Materials Project

description: PrTl2InTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Pr3+ is bonded to four equivalent Te2- atoms to form distorted PrTe4 tetrahedra that share edges with two equivalent InTe4 tetrahedra. All Pr–Te bond lengths are 3.12 Å. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.55 Å) and four longer (3.77 Å) Tl–Te bond lengths. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share edges with two equivalent PrTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a 6-coordinate geometry to one Pr3+, four equivalent Tl1+, and one In3+ atom.
DOI: 10.17188/1683212
title: Materials Data on Sb4Se3SI4 by Materials Project

description: (SbSeI)2Sb2SeSI2 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one Sb2SeSI2 ribbon oriented in the (0, 1, 0) direction and one SbSeI ribbon oriented in the (0, 1, 0) direction. In the Sb2SeSI2 ribbon, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to two equivalent Se2-, one S2-, and two equivalent I1- atoms to form edge-sharing SbSe2SI2 square pyramids. Both Sb–Se bond lengths are 2.83 Å. The Sb–S bond length is 2.50 Å. Both Sb–I bond lengths are 3.16 Å. In the second Sb3+ site, Sb3+ is bonded to one Se2-, two equivalent S2-, and two equivalent I1- atoms to form edge-sharing SbSeS2I2 square pyramids. The Sb–Se bond length is 2.63 Å. Both Sb–S bond lengths are 2.73 Å. Both Sb–I bond lengths are 3.13 Å. Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the SbSeI ribbon, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three Se2- and two equivalent I1- atoms to form edge-sharing SbSe3I2 square pyramids. There are one shorter (2.64 Å) and two longer (2.84 Å) Sb–Se bond lengths. Both Sb–I bond lengths are 3.15 Å. In the second Sb3+ site, Sb3+ is bonded to three Se2- and two equivalent I1- atoms to form edge-sharing SbSe3I2 square pyramids. There are one shorter (2.63 Å) and two longer (2.83 Å) Sb–Se bond lengths. Both Sb–I bond lengths are 3.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1683213
title: Materials Data on UCo2Sn by Materials Project

description: UCo2Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to eight Co and five equivalent Sn atoms. There are a spread of U–Co bond distances ranging from 2.57–3.07 Å. There are a spread of U–Sn bond distances ranging from 3.18–3.25 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.66–2.85 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to four equivalent U and three equivalent Sn atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Co–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to five equivalent U and seven Co atoms.
DOI: 10.17188/1683214
title: Materials Data on NiWO4 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: 10.17188/1683215
title: Materials Data on Li3Mn3NiO8 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