cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203948
title: Materials Data on CeSi3N5 by Materials Project

description: CeSi3N5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.41–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ce3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and two Si4+ atoms.
DOI: 10.17188/1203949
title: Materials Data on P4(SeO2)3 by Materials Project

description: P4(SeO2)3 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4(SeO2)3 clusters. there are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.68 Å. In the second P+4.50+ site, P+4.50+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.04 Å. There is one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. In the third P+4.50+ site, P+4.50+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.03 Å. There are a spread of P–O bond distances ranging from 1.62–1.65 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to one Se2- and three O2- atoms to form distorted corner-sharing PSeO3 tetrahedra. The P–Se bond length is 2.04 Å. There is one shorter (1.62 Å) and two longer (1.64 Å) P–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a single-bond geometry to one P+4.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms.
DOI: 10.17188/1203950
title: Materials Data on Rb6Cl4O by Materials Project

description: Rb6OCl4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to one O2- and five Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing RbCl5O octahedra. The corner-sharing octahedra tilt angles range from 0–63°. The Rb–O bond length is 2.72 Å. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. O2- is bonded in an octahedral geometry to six equivalent Rb1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1203951
title: Materials Data on Pd(Se3Cl)2 by Materials Project

description: Pd(Se3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Pd(Se3Cl)2 sheet oriented in the (-1, 0, 2) direction. Pd2+ is bonded in a square co-planar geometry to two equivalent Se and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.44 Å. Both Pd–Cl bond lengths are 2.33 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a square co-planar geometry to two Se and two equivalent Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Se–Se bond lengths. There are one shorter (3.07 Å) and one longer (3.48 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a water-like geometry to two Se atoms. The Se–Se bond length is 2.42 Å. In the third Se site, Se is bonded in a 1-coordinate geometry to one Pd2+ and two Se atoms. Cl1- is bonded in a distorted single-bond geometry to one Pd2+ and two equivalent Se atoms.
DOI: 10.17188/1203952
title: Materials Data on SmB2Rh3 by Materials Project

description: SmRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Sm, twelve equivalent Rh, and six equivalent B atoms. Both Sm–Sm bond lengths are 3.14 Å. All Sm–Rh bond lengths are 3.16 Å. All Sm–B bond lengths are 3.16 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Sm and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Rh atoms.
DOI: 10.17188/1203953
title: Materials Data on LiIO4 by Materials Project

description: LiO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with five equivalent IO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. I is bonded to four O atoms to form IO4 tetrahedra that share corners with five equivalent LiO5 trigonal bipyramids.
DOI: 10.17188/1203954
title: Materials Data on Na2Ti3Cl8 by Materials Project

description: Na2Ti3Cl8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent TiCl6 octahedra, edges with three equivalent TiCl6 octahedra, and edges with three equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.79 Å) and three longer (2.87 Å) Na–Cl bond lengths. Ti2+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with four equivalent NaCl6 pentagonal pyramids, edges with four equivalent TiCl6 octahedra, and edges with two equivalent NaCl6 pentagonal pyramids. There are four shorter (2.53 Å) and two longer (2.56 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ti2+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Ti2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Ti2+ atoms.
DOI: 10.17188/1203955
title: Materials Data on BH2N by Materials Project

description: BNH2 is beta-prime cadmium gold-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four borazine molecules. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two B3+ and one H atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one H atom. The N–H bond length is 1.02 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one N3- atom. In the third H site, H is bonded in a single-bond geometry to one B3+ atom. In the fourth H site, H is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1203956
title: Materials Data on Cu3SbSe3 by Materials Project

description: Cu3SbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.51–2.55 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.79 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to four Cu1+ and one Sb3+ atom to form distorted corner-sharing SeCu4Sb trigonal bipyramids.
DOI: 10.17188/1203957
title: Materials Data on C2S7Cl6 by Materials Project

description: C2S7Cl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,7-bis(trichloromethyl)heptasulfane molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. There are seven inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the third S+0.29- site, S+0.29- is bonded in a water-like geometry to two S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. The S–S bond length is 2.03 Å. In the fifth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. The S–S bond length is 2.03 Å. In the sixth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. In the seventh S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1203958
title: Materials Data on C2(OF2)3 by Materials Project

description: C2(OF2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1718-18-9 molecules. there are two inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one O and three F atoms. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. In the second C site, C is bonded in a tetrahedral geometry to one O and three F atoms. The C–O bond length is 1.41 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one C and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to one C and one O atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1203959
title: Materials Data on Si2N2O by Materials Project

description: Si2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four SiN4 tetrahedra and edges with six SiN4O2 octahedra. There are a spread of Si–N bond distances ranging from 1.87–1.90 Å. Both Si–O bond lengths are 1.81 Å. In the second Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN3O3 octahedra. All Si–N bond lengths are 1.91 Å. Both Si–O bond lengths are 1.80 Å. In the third Si4+ site, Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent SiN4 tetrahedra and edges with six equivalent SiN4O2 octahedra. All Si–N bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SiN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. All Si–O bond lengths are 1.82 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.76 Å) and three longer (1.78 Å) Si–N bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Si–N bond lengths are 1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted edge and corner-sharing NSi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the fourth N3- site, N3- is bonded to four Si4+ atoms to form distorted edge-sharing NSi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.
DOI: 10.17188/1203960
title: Materials Data on Rb2WBr6 by Materials Project

description: Rb2WBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with four equivalent WBr6 octahedra. All Rb–Br bond lengths are 3.82 Å. W4+ is bonded to six equivalent Br1- atoms to form WBr6 octahedra that share faces with eight equivalent RbBr12 cuboctahedra. All W–Br bond lengths are 2.56 Å. Br1- is bonded to four equivalent Rb1+ and one W4+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb4W square pyramids.
DOI: 10.17188/1203961
title: Materials Data on MgInBr3 by Materials Project

description: MgInBr3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two MgInBr3 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to six Br1- atoms to form edge-sharing MgBr6 octahedra. There are a spread of Mg–Br bond distances ranging from 2.63–2.76 Å. In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are two shorter (3.21 Å) and one longer (3.41 Å) In–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Mg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and one In1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Mg2+ and two equivalent In1+ atoms.
DOI: 10.17188/1203962
title: Materials Data on K4HgAs2 by Materials Project

description: K4HgAs2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.35 Å) and three longer (3.51 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.49 Å. Hg2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Hg–As bond lengths are 2.53 Å. As3- is bonded in a body-centered cubic geometry to seven K1+ and one Hg2+ atom.
DOI: 10.17188/1203963
title: Materials Data on Y4BBr6 by Materials Project

description: Y4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.65 Å) and one longer (2.68 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.90–3.01 Å. In the second Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Y–B bond length is 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.76–3.14 Å. In the third Y site, Y is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing YB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.61 Å) and one longer (2.67 Å) Y–B bond lengths. There are a spread of Y–Br bond distances ranging from 2.89–3.09 Å. In the fourth Y site, Y is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing YBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. The Y–B bond length is 2.52 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.11 Å. B is bonded to six Y atoms to form edge-sharing BY6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms.
DOI: 10.17188/1203964
title: Materials Data on PdCl2 by Materials Project

description: PdCl2 is Tungsten structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three PdCl2 clusters. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.
DOI: 10.17188/1203965
title: Materials Data on Na2ZnO2 by Materials Project

description: Na2ZnO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with four equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.74 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Zn2+ atoms.