cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270155
title: Materials Data on KLiSi2O5 by Materials Project

description: LiKSi2O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.28 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+, two equivalent Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms.
DOI: 10.17188/1270156
title: Materials Data on NaMn3F10 (SG:43) 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: 10.17188/1270157
title: Materials Data on LiB6O9F by Materials Project

description: LiB6O9F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share a cornercorner with one BO3F tetrahedra and an edgeedge with one BO3F tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. The Li–F bond length is 2.03 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to three O2- and one F1- atom to form BO3F tetrahedra that share a cornercorner with one LiO4F trigonal bipyramid and an edgeedge with one LiO4F trigonal bipyramid. There is two shorter (1.46 Å) and one longer (1.49 Å) B–O bond length. The B–F bond length is 1.47 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. F1- is bonded in a distorted water-like geometry to one Li1+ and one B3+ atom.
DOI: 10.17188/1270158
title: Materials Data on SnH58C16S4(N11O9)2 by Materials Project

description: SnC6H22(N2O)4(CO(NH2)2)6(C2NH6S2O4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethanesulfonamide molecules, six urea molecules, and one SnC6H22(N2O)4 cluster. In the SnC6H22(N2O)4 cluster, Sn is bonded in an octahedral geometry to two equivalent C and four O atoms. Both Sn–C bond lengths are 2.13 Å. There are two shorter (2.27 Å) and two longer (2.30 Å) Sn–O bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N and one O atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. In the second C site, C is bonded in a distorted trigonal non-coplanar geometry to one Sn and three H atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.29 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sn and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sn and one C atom.
DOI: 10.17188/1270159
title: Materials Data on U3Tl2(IO5)4 by Materials Project

description: U3Tl2(O5I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.83–2.49 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.39 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1270160
title: Materials Data on TiS2 by Materials Project

description: TiS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1270161
title: Materials Data on Rb2MnF6 by Materials Project

description: Rb2MnF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. All Rb–F bond lengths are 3.10 Å. Mn4+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share faces with eight equivalent RbF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Mn4+ atom.
DOI: 10.17188/1270162
title: Materials Data on Ba6Nb2Ir(ClO6)2 by Materials Project

description: Ba6Nb2Ir(O6Cl)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.21 Å) and three longer (3.58 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.65 Å) and six longer (3.07 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 3.00–3.12 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. There are three shorter (1.90 Å) and three longer (2.24 Å) Nb–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent NbO6 octahedra. All Ir–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nb5+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing ClBa5 trigonal bipyramids.
DOI: 10.17188/1270163
title: Materials Data on Sr4NbAlO8 by Materials Project

description: Sr4AlNbO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.96 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Sr–O bond distances ranging from 2.43–2.62 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.16 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 1.93–2.15 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three equivalent SrO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nb5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Sr2+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb5+ atom.
DOI: 10.17188/1270164
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1270165
title: Materials Data on KMnF4 by Materials Project

description: KMnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.09 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Mn–F bond distances ranging from 1.85–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of Mn–F bond distances ranging from 1.86–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Mn3+ atoms.
DOI: 10.17188/1270166
title: Materials Data on BeF2 by Materials Project

description: BeF2 is quartz (beta) structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Be2+ is bonded to four equivalent F1- atoms to form corner-sharing BeF4 tetrahedra. All Be–F bond lengths are 1.56 Å. F1- is bonded in a bent 150 degrees geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1270167
title: Materials Data on K4Ba(VS4)2 by Materials Project

description: K4Ba(VS4)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with four equivalent KS8 hexagonal bipyramids, corners with four equivalent BaS8 hexagonal bipyramids, an edgeedge with one BaS8 hexagonal bipyramid, edges with two equivalent KS8 hexagonal bipyramids, edges with four equivalent VS4 tetrahedra, and faces with two equivalent KS8 hexagonal bipyramids. There are a spread of K–S bond distances ranging from 3.28–3.64 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.61 Å. Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent KS8 hexagonal bipyramids, edges with two equivalent KS8 hexagonal bipyramids, edges with two equivalent BaS8 hexagonal bipyramids, and edges with four equivalent VS4 tetrahedra. There are four shorter (3.22 Å) and four longer (3.33 Å) Ba–S bond lengths. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with two equivalent BaS8 hexagonal bipyramids and edges with four equivalent KS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.15–2.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four K1+, one Ba2+, and one V5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five K1+ and one V5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent Ba2+, and one V5+ atom.
DOI: 10.17188/1270168
title: Materials Data on GdSClO4 by Materials Project

description: GdSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.78 Å. There are a spread of Gd–Cl bond distances ranging from 2.76–3.01 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.