cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282631
title: Materials Data on Na3GdI6 by Materials Project

description: Na3GdI6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, edges with three equivalent GdI6 octahedra, and edges with five NaI6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Na–I bond distances ranging from 3.23–3.26 Å. In the second Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent GdI6 octahedra, corners with four NaI6 octahedra, edges with two equivalent GdI6 octahedra, and edges with four NaI6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Na–I bond distances ranging from 3.20–3.29 Å. In the third Na1+ site, Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with two equivalent NaI6 octahedra, edges with three equivalent GdI6 octahedra, and edges with five NaI6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (3.24 Å) and two longer (3.25 Å) Na–I bond lengths. Gd3+ is bonded to six I1- atoms to form GdI6 octahedra that share corners with two equivalent NaI6 octahedra and edges with eight NaI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.07 Å) and four longer (3.10 Å) Gd–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom. In the second I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom.
DOI: 10.17188/1282632
title: Materials Data on Na3Ce5Cl18 by Materials Project

description: Na3Ce5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.04 Å) and three longer (3.11 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.17 Å) Na–Cl bond lengths. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.91–3.00 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.94 Å) and three longer (2.97 Å) Ce–Cl bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.92 Å) and three longer (3.00 Å) Ce–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Ce3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Ce2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Ce3+ atoms.
DOI: 10.17188/1282634
title: Materials Data on Yb(NdS2)2 by Materials Project

description: Yb(NdS2)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 NdS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.86 Å) and four longer (3.07 Å) Yb–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.88–3.08 Å. S2- is bonded to two equivalent Yb2+ and four equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SYb2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1282635
title: Materials Data on Li2CoCl4 (SG:1) 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: 10.17188/1282637
title: Materials Data on KBi2F7 by Materials Project

description: KBi2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.47–2.94 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.30 Å. There are four inequivalent Bi3+ sites. In the first 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 2.19–2.70 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 2.14–2.88 Å. In the third 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 2.20–2.69 Å. In the fourth 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 2.17–2.56 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted FK3Bi tetrahedra that share corners with six equivalent FK3Bi tetrahedra and corners with three equivalent FK4 trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to four K1+ atoms to form distorted FK4 trigonal pyramids that share corners with three equivalent FK3Bi tetrahedra and corners with six equivalent FK4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three 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 bent 120 degrees geometry to two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1282638
title: Materials Data on Yb2MnS4 by Materials Project

description: MnYb2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Yb–S bond distances ranging from 2.72–3.10 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Mn–S bond lengths are 2.33 Å. S2- is bonded in a 5-coordinate geometry to four equivalent Yb3+ and one Mn2+ atom.
DOI: 10.17188/1282639
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1282640
title: Materials Data on Ca3(HO3)2 by Materials Project

description: Ca3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.26 Å) and four longer (2.52 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent H and five O atoms. Both Ca–H bond lengths are 2.35 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. H is bonded in a distorted single-bond geometry to two equivalent Ca and two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one O atom to form a mixture of distorted edge and corner-sharing OCa3O tetrahedra. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one H atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one H, and one O atom.
DOI: 10.17188/1282641
title: Materials Data on Na2CO5 by Materials Project

description: Na2CO5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Na2CO5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. In the second Na site, Na is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.23 Å) and one longer (2.31 Å) Na–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom.
DOI: 10.17188/1282642
title: Materials Data on Tl2CuF3 by Materials Project

description: CuTl2F3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–F bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.83 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cu–F bond lengths are 1.82 Å. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.33–2.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.48–3.37 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Tl–F bond distances ranging from 2.42–2.59 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.49–3.26 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.47–3.29 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu1+ and two Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Tl1+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu1+ and three Tl1+ atoms. In the tenth F1- site, F1- is bonded in a distorted square co-planar geometry to four Tl1+ atoms.
DOI: 10.17188/1282644
title: Materials Data on TlPF6 by Materials Project

description: TlPF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share edges with six equivalent TlF12 cuboctahedra and edges with six equivalent PF6 octahedra. All Tl–F bond lengths are 3.17 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share edges with six equivalent TlF12 cuboctahedra. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to two equivalent Tl1+ and one P5+ atom.
DOI: 10.17188/1282646
title: Materials Data on Ca3UN4 by Materials Project

description: Ca3UN4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six CaN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight CaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are three shorter (2.49 Å) and three longer (2.50 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six CaN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight CaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are three shorter (2.49 Å) and three longer (2.50 Å) Ca–N bond lengths. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with two equivalent UN6 octahedra, corners with four equivalent CaN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight CaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–N bond distances ranging from 2.45–2.98 Å. U6+ is bonded to six N3- atoms to form UN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with four equivalent UN6 octahedra, and edges with twelve CaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–N bond distances ranging from 2.02–2.53 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ca2+ and two equivalent U6+ atoms to form a mixture of edge and corner-sharing NCa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one U6+ atom. In the third N3- site, N3- is bonded to four Ca2+ and two equivalent U6+ atoms to form a mixture of edge and corner-sharing NCa4U2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one U6+ atom.
DOI: 10.17188/1282647
title: Materials Data on CsCuCl3 by Materials Project

description: CsCuCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent CuCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.66 Å) and six longer (3.77 Å) Cs–Cl bond lengths. Cu2+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CuCl6 octahedra. All Cu–Cl bond lengths are 2.46 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1282648
title: Materials Data on Nb9IrSe20 by Materials Project

description: Nb9IrSe20 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb9IrSe20 sheet oriented in the (0, -1, 1) direction. there are five inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.60–2.62 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the third Nb4+ site, Nb4+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.69 Å. In the fourth Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share an edgeedge with one IrSe6 octahedra and edges with five NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.52–2.73 Å. In the fifth Nb4+ site, Nb4+ is bonded to six Se2- atoms to form edge-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.58–2.71 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.52 Å) and four longer (2.54 Å) Ir–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.
DOI: 10.17188/1282649
title: Materials Data on Yb(YS2)2 by Materials Project

description: Yb(YS2)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 YS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent YS8 hexagonal bipyramids. There are four shorter (2.80 Å) and four longer (3.02 Å) Yb–S bond lengths. Y3+ is bonded to eight equivalent S2- atoms to form distorted YS8 hexagonal bipyramids that share corners with four equivalent YbS8 hexagonal bipyramids, corners with four equivalent YS8 hexagonal bipyramids, edges with four equivalent YS8 hexagonal bipyramids, faces with four equivalent YbS8 hexagonal bipyramids, and faces with four equivalent YS8 hexagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.75–3.01 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four equivalent Y3+ atoms.
DOI: 10.17188/1282650
title: Materials Data on InPF3 by Materials Project

description: InPF3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three InPF3 sheets oriented in the (0, 0, 1) direction. In is bonded in a 3-coordinate geometry to three equivalent F atoms. All In–F bond lengths are 2.65 Å. P is bonded in a trigonal planar geometry to three equivalent F atoms. All P–F bond lengths are 1.84 Å. F is bonded in a distorted bent 120 degrees geometry to one In and one P atom.