cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282844
title: Materials Data on H(CO)2 by Materials Project

description: H(CO)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four methanol with formaldehyde molecules. there are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. H1- is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+2.50+ and one H1- atom.
DOI: 10.17188/1282848
title: Materials Data on Cu3(BiI4)4 by Materials Project

description: Cu3(BiI4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four BiI6 octahedra and corners with two equivalent CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are one shorter (2.57 Å) and three longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four equivalent BiI6 octahedra and a cornercorner with one CuI4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cu–I bond distances ranging from 2.52–2.94 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with three CuI4 tetrahedra and a faceface with one BiI6 octahedra. There are a spread of Cu–I bond distances ranging from 2.55–2.67 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with three equivalent CuI4 tetrahedra, an edgeedge with one BiI6 octahedra, and a faceface with one CuI4 tetrahedra. There are a spread of Bi–I bond distances ranging from 3.03–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share a cornercorner with one CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to six I1- atoms to form BiI6 octahedra that share corners with two equivalent CuI4 tetrahedra and edges with three BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.04–3.18 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Cu+1.33+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Cu+1.33+ and one Bi3+ atom. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Cu+1.33+ and two equivalent Bi3+ atoms. In the twelfth I1- site, I1- is bonded in a water-like geometry to two Cu+1.33+ atoms.
DOI: 10.17188/1282851
title: Materials Data on NaHoF4 by Materials Project

description: NaHoF4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.42 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ho–F bond lengths are 2.29 Å. F1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of corner and edge-sharing FNa2Ho2 tetrahedra.
DOI: 10.17188/1282853
title: Materials Data on KNbCl6 by Materials Project

description: KNbCl6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KNbCl6 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.76 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom.
DOI: 10.17188/1282855
title: Materials Data on Sm2Th3O9 by Materials Project

description: Th3Sm2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.53 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.48 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.53 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.54 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.24–2.53 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OSm4 tetrahedra and edges with six OTh4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form OSm2Th2 tetrahedra that share corners with fourteen OSm2Th2 tetrahedra and edges with five OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OSm2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OSm2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1282859
title: Materials Data on FeCu5S4 by Materials Project

description: Cu5FeS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.55 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with fourteen CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.48 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Fe3+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu1+ atoms.
DOI: 10.17188/1282860
title: Materials Data on Bi2Pb3F12 by Materials Project

description: Pb3Bi2F12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–2.90 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.73 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.91 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.23–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.12–2.83 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Pb2+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one Bi3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom.
DOI: 10.17188/1282861
title: Materials Data on SrCeN2 by Materials Project

description: SrCeN2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with two equivalent CeN6 octahedra, corners with four equivalent SrN6 octahedra, edges with four equivalent SrN6 octahedra, and edges with eight CeN6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Sr–N bond distances ranging from 2.62–2.90 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with two equivalent CeN6 octahedra, corners with four equivalent SrN6 octahedra, edges with four equivalent SrN6 octahedra, and edges with eight CeN6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Sr–N bond distances ranging from 2.62–2.91 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with two equivalent SrN6 octahedra, corners with four equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight SrN6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ce–N bond distances ranging from 2.27–2.68 Å. In the second Ce4+ site, Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with two equivalent SrN6 octahedra, corners with four equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight SrN6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ce–N bond distances ranging from 2.27–2.73 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and three Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the second N3- site, N3- is bonded to three Sr2+ and three Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the third N3- site, N3- is bonded to three Sr2+ and three Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the fourth N3- site, N3- is bonded to three Sr2+ and three Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°.
DOI: 10.17188/1282864
title: Materials Data on Dy2Zr8O19 by Materials Project

description: Dy2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ODy2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ODy2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Zr4+ atoms to form ODy2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five ODy2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1282865
title: Materials Data on CsCrI2 (SG:63) 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: 10.17188/1282866
title: Materials Data on Ca5ThF14 by Materials Project

description: Ca5ThF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.46 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.24–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.46 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ca–F bond distances ranging from 2.22–2.52 Å. Th4+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Th–F bond distances ranging from 2.36–2.70 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the third F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with thirteen FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the fourth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the fifth F1- site, F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with thirteen FCa4 tetrahedra and edges with six FCa3Th tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the ninth F1- site, F1- is bonded to four Ca2+ atoms to form FCa4 tetrahedra that share corners with ten FCa4 tetrahedra and edges with three equivalent FCa3Th tetrahedra. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Th4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Th4+ atoms. In the twelfth F1- site, F1- is bonded to three equivalent Ca2+ and one Th4+ atom to form distorted FCa3Th tetrahedra that share corners with ten FCa3Th tetrahedra and edges with three equivalent FCa4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1282867
title: Materials Data on Yb(GdS2)2 by Materials Project

description: Yb(GdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent GdS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent GdS8 hexagonal bipyramids. There are four shorter (2.81 Å) and four longer (3.03 Å) Yb–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form distorted GdS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent GdS8 hexagonal bipyramids, edges with four equivalent GdS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.80–3.02 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Gd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.