cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202531
title: Materials Data on Ce3Sn7 by Materials Project

description: Ce3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.24–3.56 Å. In the second Ce site, Ce is bonded to twelve Sn atoms to form a mixture of corner and face-sharing CeSn12 cuboctahedra. There are a spread of Ce–Sn bond distances ranging from 3.26–3.36 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms.
DOI: 10.17188/1202533
title: Materials Data on K2TeSe3 by Materials Project

description: K2TeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of K–Se bond distances ranging from 3.37–3.40 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of K–Se bond distances ranging from 3.39–3.83 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Te–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three K1+ and one Te4+ atom. In the second Se2- site, Se2- is bonded to five K1+ and one Te4+ atom to form SeK5Te octahedra that share corners with four equivalent SeK5Te octahedra, corners with two equivalent SeK4Te square pyramids, edges with four equivalent SeK5Te octahedra, and edges with three equivalent SeK4Te square pyramids. The corner-sharing octahedra tilt angles range from 10–15°. In the third Se2- site, Se2- is bonded to four K1+ and one Te4+ atom to form SeK4Te square pyramids that share corners with two equivalent SeK5Te octahedra, corners with two equivalent SeK4Te square pyramids, edges with three equivalent SeK5Te octahedra, and edges with two equivalent SeK4Te square pyramids. The corner-sharing octahedra tilt angles range from 5–87°.
DOI: 10.17188/1202534
title: Materials Data on SrH4O3 by Materials Project

description: Sr(OH)2H2O crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Sr(OH)2H2O sheet oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.71 Å. There are three 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Sr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one H1+ atom.
DOI: 10.17188/1202535
title: Materials Data on Cs2HgI4 by Materials Project

description: Cs2HgI4 crystallizes in the monoclinic P2_1/m 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 I1- atoms. There are a spread of Cs–I bond distances ranging from 3.86–4.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 4.02–4.42 Å. Hg2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.83–2.88 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom.
DOI: 10.17188/1202536
title: Materials Data on Ga2TeSe2 by Materials Project

description: Ga2TeSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ga3+ is bonded to one Te2- and three equivalent Se2- atoms to form a mixture of distorted corner and edge-sharing GaTeSe3 tetrahedra. The Ga–Te bond length is 2.60 Å. There are one shorter (2.46 Å) and two longer (2.51 Å) Ga–Se bond lengths. Te2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1202537
title: Materials Data on K4P3 by Materials Project

description: K4P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six P+1.33- atoms. There are a spread of K–P bond distances ranging from 3.34–3.68 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven P+1.33- atoms. There are a spread of K–P bond distances ranging from 3.32–3.50 Å. In the third K1+ site, K1+ is bonded in a square co-planar geometry to four equivalent P+1.33- atoms. All K–P bond lengths are 3.40 Å. There are two inequivalent P+1.33- sites. In the first P+1.33- site, P+1.33- is bonded in a 9-coordinate geometry to eight K1+ and one P+1.33- atom. The P–P bond length is 2.19 Å. In the second P+1.33- site, P+1.33- is bonded in a 9-coordinate geometry to seven K1+ and two equivalent P+1.33- atoms.
DOI: 10.17188/1202538
title: Materials Data on B2PCl2 by Materials Project

description: B2PCl2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight B2PCl2 clusters. there are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one P and one Cl atom. The B–P bond length is 2.01 Å. The B–Cl bond length is 1.75 Å. In the second B site, B is bonded in a distorted single-bond geometry to two P and one Cl atom. There are one shorter (2.03 Å) and one longer (2.04 Å) B–P bond lengths. The B–Cl bond length is 1.75 Å. In the third B site, B is bonded in a distorted single-bond geometry to one P and one Cl atom. The B–P bond length is 2.01 Å. The B–Cl bond length is 1.76 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to two P and one Cl atom. Both B–P bond lengths are 2.03 Å. The B–Cl bond length is 1.75 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 4-coordinate geometry to three B and one P atom. The P–P bond length is 2.23 Å. In the second P site, P is bonded in a 4-coordinate geometry to three B and one P atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one B atom. In the second Cl site, Cl is bonded in a single-bond geometry to one B atom. In the third Cl site, Cl is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1202539
title: Materials Data on K3Nb2Se11 by Materials Project

description: K3Nb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.75 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.91 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to ten Se+1.18- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.93 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–3.02 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–3.00 Å. There are eleven inequivalent Se+1.18- sites. In the first Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nb5+, and one Se+1.18- atom. In the third Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to one K1+ and one Nb5+ atom. In the fourth Se+1.18- site, Se+1.18- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.41 Å. In the fifth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to one K1+, two Nb5+, and one Se+1.18- atom. In the sixth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Se+1.18- site, Se+1.18- is bonded to four K1+ and one Nb5+ atom to form distorted edge-sharing SeK4Nb square pyramids. In the eighth Se+1.18- site, Se+1.18- is bonded in a 5-coordinate geometry to two K1+, two Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.41 Å. In the ninth Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to two K1+, one Nb5+, and one Se+1.18- atom. In the tenth Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the eleventh Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom.
DOI: 10.17188/1202540
title: Materials Data on Na2PrO3 by Materials Project

description: Na2PrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–O bond distances ranging from 2.51–2.73 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Na–O bond distances ranging from 2.49–2.68 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Pr–O bond distances ranging from 2.33–2.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Pr4+ atoms to form a mixture of edge and corner-sharing ONa4Pr2 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.
DOI: 10.17188/1202541
title: Materials Data on SnF2 by Materials Project

description: SnF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.10–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.67 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Sn2+ atoms.
DOI: 10.17188/1202542
title: Materials Data on Na2TbO3 by Materials Project

description: Na2TbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.50 Å) and two longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TbO6 octahedra, edges with four TbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.43–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four TbO6 octahedra, edges with four TbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (2.28 Å) and four longer (2.29 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.28 Å) and two longer (2.29 Å) Tb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Na1+ and two Tb4+ atoms to form a mixture of edge and corner-sharing ONa4Tb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1202543
title: Materials Data on Sb(IF3)2 by Materials Project

description: SbIF6I is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two SbIF6 clusters. In each SbIF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.67 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb and one I atom.
DOI: 10.17188/1202544
title: Materials Data on Tl3Cd2I7 by Materials Project

description: Cd2Tl3I7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Cd2+ is bonded to four I1- atoms to form corner-sharing CdI4 tetrahedra. There are one shorter (2.80 Å) and three longer (2.87 Å) Cd–I bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are four shorter (3.75 Å) and four longer (3.85 Å) Tl–I bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.44–4.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cd2+ and four Tl1+ atoms. In the fourth I1- site, I1- is bonded to one Cd2+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing ITl4Cd square pyramids.
DOI: 10.17188/1202545
title: Materials Data on RbClO4 by Materials Project

description: RbClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.33 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1202546
title: Materials Data on KFeCl4 by Materials Project

description: KFeCl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. 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 3.30–3.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.78 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Fe–Cl bond distances ranging from 2.20–2.22 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Fe3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Fe3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Fe3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom.
DOI: 10.17188/1202547
title: Materials Data on RuClF8 by Materials Project

description: RuClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two RuClF8 ribbons oriented in the (0, 0, 1) direction. Ru is bonded in an octahedral geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 1.86–1.97 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.17 Å) Cl–F bond length. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.19 Å) Cl–F bond length. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ru atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Ru and one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Ru atom. In the fifth F site, F is bonded in a single-bond geometry to one Cl atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Ru and one Cl atom. In the seventh F site, F is bonded in a single-bond geometry to one Cl atom. In the eighth F site, F is bonded in a single-bond geometry to one Ru atom.
DOI: 10.17188/1202548
title: Materials Data on KSc2F7 by Materials Project

description: KSc2F7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are eight shorter (2.86 Å) and two longer (3.22 Å) K–F bond lengths. Sc3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing ScF7 pentagonal bipyramids. There are a spread of Sc–F bond distances ranging from 2.04–2.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one K1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1202549
title: Materials Data on ThSi2 by Materials Project

description: ThSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing ThSi12 cuboctahedra. There are eight shorter (3.15 Å) and four longer (3.18 Å) Th–Si bond lengths. Si is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths.