cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728283
title: Materials Data on Ho5(Si5Ir2)2 by Materials Project

description: Ho5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to twelve Si+3.20- atoms to form distorted HoSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent HoSi8 hexagonal bipyramids, faces with two equivalent HoSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.91 Å) and four longer (3.27 Å) Ho–Si bond lengths. In the second Ho3+ site, Ho3+ is bonded to eight Si+3.20- atoms to form distorted HoSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent HoSi12 cuboctahedra, faces with two equivalent HoSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Ho–Si bond distances ranging from 2.89–3.03 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted q4 geometry to ten Si+3.20- atoms. There are a spread of Ho–Si bond distances ranging from 3.19–3.24 Å. Ir+4.25+ is bonded to five Si+3.20- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent HoSi12 cuboctahedra, corners with two equivalent HoSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one HoSi12 cuboctahedra, and faces with two equivalent HoSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.39–2.50 Å. There are three inequivalent Si+3.20- sites. In the first Si+3.20- site, Si+3.20- is bonded in a 9-coordinate geometry to six Ho3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.34 Å. In the second Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to five Ho3+, two equivalent Ir+4.25+, and one Si+3.20- atom. The Si–Si bond length is 2.42 Å. In the third Si+3.20- site, Si+3.20- is bonded in a 2-coordinate geometry to four Ho3+, two equivalent Ir+4.25+, and two equivalent Si+3.20- atoms. Both Si–Si bond lengths are 2.79 Å.
DOI: 10.17188/1728284
title: Materials Data on Sr3Ca(ClF)4 by Materials Project

description: Sr3Ca(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.09 Å) and four longer (3.12 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.11 Å) and one longer (3.13 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.05 Å) and four longer (3.10 Å) Ca–Cl bond lengths. All Ca–F bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Sr2+, four equivalent Ca2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.12 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FSr2Ca2Cl2 tetrahedra.
DOI: 10.17188/1728285
title: Materials Data on LaVH2I4O15 by Materials Project

description: LaV(O7I2)2H2O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two water molecules and one LaV(O7I2)2 framework. In the LaV(O7I2)2 framework, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.26 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.89 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one I5+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.87 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms.
DOI: 10.17188/1728286
title: Materials Data on Ti4S24Cl6O by Materials Project

description: Ti4S24OCl6 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Ti4S24OCl6 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S+0.33-, one O2-, and two Cl1- atoms. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. The Ti–O bond length is 2.03 Å. There are one shorter (2.23 Å) and one longer (2.57 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S+0.33-, one O2-, and two Cl1- atoms. There are a spread of Ti–S bond distances ranging from 2.42–2.54 Å. The Ti–O bond length is 2.03 Å. There are one shorter (2.23 Å) and one longer (2.57 Å) Ti–Cl bond lengths. There are twelve inequivalent S+0.33- sites. In the first S+0.33- site, S+0.33- is bonded in a 2-coordinate geometry to two Ti4+, one S+0.33-, and one Cl1- atom. The S–S bond length is 2.04 Å. The S–Cl bond length is 3.47 Å. In the second S+0.33- site, S+0.33- is bonded in a 2-coordinate geometry to two S+0.33- atoms. Both S–S bond lengths are 2.06 Å. In the third S+0.33- site, S+0.33- is bonded in a water-like geometry to two S+0.33- atoms. The S–S bond length is 2.06 Å. In the fourth S+0.33- site, S+0.33- is bonded in a water-like geometry to two S+0.33- atoms. Both S–S bond lengths are 2.06 Å. In the fifth S+0.33- site, S+0.33- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. In the sixth S+0.33- site, S+0.33- is bonded in a water-like geometry to two S+0.33- atoms. The S–S bond length is 2.06 Å. In the seventh S+0.33- site, S+0.33- is bonded in a water-like geometry to two S+0.33- atoms. The S–S bond length is 2.06 Å. In the eighth S+0.33- site, S+0.33- is bonded in a 2-coordinate geometry to two S+0.33- and one Cl1- atom. The S–S bond length is 2.06 Å. The S–Cl bond length is 3.72 Å. In the ninth S+0.33- site, S+0.33- is bonded in a 2-coordinate geometry to two Ti4+ and one S+0.33- atom. In the tenth S+0.33- site, S+0.33- is bonded in a distorted water-like geometry to two S+0.33- atoms. In the eleventh S+0.33- site, S+0.33- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S+0.33- atom. The S–S bond length is 2.04 Å. In the twelfth S+0.33- site, S+0.33- is bonded in a distorted water-like geometry to two S+0.33- atoms. O2- is bonded in a distorted tetrahedral geometry to four Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ and one S+0.33- atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti4+ and one S+0.33- atom.
DOI: 10.17188/1728287
title: Materials Data on Ba2Ca4TlCu5O13 by Materials Project

description: Ba2Ca4Cu5TlO13 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. There are three inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the third Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.13 Å) and two longer (2.35 Å) Tl–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.20+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 17–23°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.20+ atoms. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.20+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.20+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1728288
title: Materials Data on Cs2B12HF12 by Materials Project

description: Cs2B12HF12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.49 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to two equivalent H and seven F atoms. There are one shorter (3.23 Å) and one longer (3.41 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.17–3.60 Å. There are twelve inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the fifth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the sixth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the seventh B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the eighth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the ninth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the tenth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the eleventh B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the twelfth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. H is bonded in a distorted bent 120 degrees geometry to two equivalent Cs atoms. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the second F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the third F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the fourth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the fifth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the sixth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the seventh F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the eighth F site, F is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the ninth F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the tenth F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the eleventh F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the twelfth F site, F is bonded in a single-bond geometry to one Cs and one B atom.
DOI: 10.17188/1728289
title: Materials Data on GdTh3 by Materials Project

description: Th3Gd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Gd atoms to form ThGd4Th8 cuboctahedra that share corners with twelve equivalent ThGd4Th8 cuboctahedra, edges with eight equivalent GdTh12 cuboctahedra, edges with sixteen equivalent ThGd4Th8 cuboctahedra, faces with four equivalent GdTh12 cuboctahedra, and faces with fourteen equivalent ThGd4Th8 cuboctahedra. All Th–Th bond lengths are 3.67 Å. All Th–Gd bond lengths are 3.67 Å. Gd is bonded to twelve equivalent Th atoms to form GdTh12 cuboctahedra that share corners with twelve equivalent GdTh12 cuboctahedra, edges with twenty-four equivalent ThGd4Th8 cuboctahedra, faces with six equivalent GdTh12 cuboctahedra, and faces with twelve equivalent ThGd4Th8 cuboctahedra.
DOI: 10.17188/1728290
title: Materials Data on NiC14S2N2O3 by Materials Project

description: (C)6NiC8N2S2O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-butene molecules, four ethyne molecules, and two NiC8N2S2O3 clusters. In each NiC8N2S2O3 cluster, Ni2+ is bonded to two N3-, one S2-, and three O2- atoms to form distorted edge-sharing NiSN2O3 octahedra. There are one shorter (2.11 Å) and one longer (2.12 Å) Ni–N bond lengths. The Ni–S bond length is 2.38 Å. There are a spread of Ni–O bond distances ranging from 2.10–2.16 Å. There are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a 2-coordinate geometry to two C1+ atoms. There is one shorter (1.31 Å) and one longer (1.37 Å) C–C bond length. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted bent 120 degrees geometry to two C1+ atoms. The C–C bond length is 1.36 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the sixth C1+ site, C1+ is bonded in a 2-coordinate geometry to one C1+ atom. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the eighth C1+ site, C1+ is bonded in a 2-coordinate geometry to two C1+ atoms. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+ and two C1+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+ and two C1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.02 Å. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ni2+ and one S2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Ni2+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1728291
title: Materials Data on SrUI6 by Materials Project

description: SrUI6 is Chromium trichloride-derived structured and crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two SrUI6 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share edges with three equivalent UI6 octahedra. There are a spread of Sr–I bond distances ranging from 3.30–3.34 Å. U4+ is bonded to six I1- atoms to form UI6 octahedra that share edges with three equivalent SrI6 octahedra. There are a spread of U–I bond distances ranging from 3.03–3.05 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Sr2+ and one U4+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Sr2+ and one U4+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Sr2+ and one U4+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Sr2+ and one U4+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Sr2+ and one U4+ atom. In the sixth I1- site, I1- is bonded in an L-shaped geometry to one Sr2+ and one U4+ atom.
DOI: 10.17188/1728292
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.26 Å) and one longer (2.60 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.45 Å) and three longer (2.59 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.28 Å) and three longer (2.36 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form corner-sharing SZnGa3 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1728293
title: Materials Data on Li4Fe3(NiO4)3 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: 10.17188/1728295
title: Materials Data on Li6NiOF6 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: 10.17188/1728296
title: Materials Data on HgBrCl by Materials Project

description: HgClBr is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four bromo(chloro)mercury molecules. Hg2+ is bonded in a 2-coordinate geometry to one Br1- and one Cl1- atom. The Hg–Br bond length is 2.46 Å. The Hg–Cl bond length is 2.35 Å. Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.