cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687495
title: Materials Data on Li3Ti2NbO6 by Materials Project

description: Li3Ti2NbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are four shorter (2.05 Å) and two longer (2.24 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five equivalent TiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ti–O bond distances ranging from 2.04–2.12 Å. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Nb–O bond lengths are 2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Ti+3.50+, and one Nb2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Nb octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to three Li1+, one Ti+3.50+, and two equivalent Nb2+ atoms to form a mixture of edge and corner-sharing OLi3TiNb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1687496
title: Materials Data on Cr3NiP4 by Materials Project

description: Cr3NiP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six P3- atoms to form distorted CrP6 pentagonal pyramids that share corners with four equivalent NiP6 octahedra, corners with eight equivalent CrP6 octahedra, edges with four equivalent CrP6 octahedra, edges with two equivalent CrP6 pentagonal pyramids, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Cr–P bond distances ranging from 2.27–2.40 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent CrP6 pentagonal pyramids, edges with two equivalent CrP6 octahedra, edges with four equivalent NiP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cr–P bond distances ranging from 2.31–2.41 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six P3- atoms to form distorted CrP6 octahedra that share corners with four equivalent CrP6 octahedra, corners with eight equivalent NiP6 octahedra, edges with two equivalent CrP6 octahedra, edges with four equivalent CrP6 pentagonal pyramids, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Cr–P bond distances ranging from 2.30–2.40 Å. Ni2+ is bonded to six P3- atoms to form distorted NiP6 octahedra that share corners with eight equivalent CrP6 octahedra, corners with four equivalent CrP6 pentagonal pyramids, edges with two equivalent NiP6 octahedra, edges with four equivalent CrP6 octahedra, and faces with two equivalent CrP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ni–P bond distances ranging from 2.31–2.41 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to five Cr+3.33+ and one Ni2+ atom. In the second P3- site, P3- is bonded in a 6-coordinate geometry to five Cr+3.33+ and one Ni2+ atom. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four Cr+3.33+ and two equivalent Ni2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four Cr+3.33+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1687497
title: Materials Data on In2TeAs by Materials Project

description: In2AsTe is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to one As3- and three equivalent Te2- atoms to form corner-sharing InTe3As tetrahedra. The In–As bond length is 2.71 Å. All In–Te bond lengths are 2.97 Å. In the second In+2.50+ site, In+2.50+ is bonded to three equivalent As3- and one Te2- atom to form corner-sharing InTeAs3 tetrahedra. All In–As bond lengths are 2.77 Å. The In–Te bond length is 3.08 Å. As3- is bonded to four In+2.50+ atoms to form AsIn4 tetrahedra that share corners with six equivalent AsIn4 tetrahedra and corners with six equivalent TeIn4 tetrahedra. Te2- is bonded to four In+2.50+ atoms to form TeIn4 tetrahedra that share corners with six equivalent AsIn4 tetrahedra and corners with six equivalent TeIn4 tetrahedra.
DOI: 10.17188/1687498
title: Materials Data on TeN2 by Materials Project

description: N2Te is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. N3- is bonded to four equivalent Te6+ atoms to form a mixture of edge and corner-sharing NTe4 tetrahedra. All N–Te bond lengths are 2.29 Å. Te6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms.
DOI: 10.17188/1687499
title: Materials Data on Lu2PbS4 by Materials Project

description: Lu2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Lu–S bond distances ranging from 2.67–2.72 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Lu–S bond distances ranging from 2.64–2.72 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.07–3.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Lu3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Lu3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1687500
title: Materials Data on Ba3Nd3(Cu3O7)2 by Materials Project

description: Ba3Nd3(Cu3O7)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.93 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.62 Å. In the third Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.55–2.78 Å. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.29 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.15 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.02 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Nd3+, and two Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Nd3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Nd3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Nd3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1687501
title: Materials Data on NbSi4Mo by Materials Project

description: NbMoSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.60–2.79 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.60–2.77 Å. In the third Nb5+ site, Nb5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Nb–Si bond distances ranging from 2.60–2.78 Å. There are three inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.78 Å. In the second Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.79 Å. In the third Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Nb5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.81 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Nb5+, three equivalent Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Nb5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.80 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Nb5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.81 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Nb5+, two Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.79 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Nb5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.82 Å.
DOI: 10.17188/1687502
title: Materials Data on TbHo3Fe8 by Materials Project

description: Ho3TbFe8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four Ho and twelve Fe atoms. There are one shorter (3.12 Å) and three longer (3.13 Å) Ho–Ho bond lengths. There are three shorter (2.98 Å) and nine longer (2.99 Å) Ho–Fe bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, one Tb, and twelve Fe atoms. The Ho–Tb bond length is 3.13 Å. There are a spread of Ho–Fe bond distances ranging from 2.98–3.00 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to one Ho, three equivalent Tb, and twelve Fe atoms. All Ho–Tb bond lengths are 3.13 Å. There are three shorter (2.99 Å) and nine longer (3.00 Å) Ho–Fe bond lengths. Tb is bonded in a 12-coordinate geometry to four Ho and twelve Fe atoms. All Tb–Fe bond lengths are 3.00 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Ho, two equivalent Tb, and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTb2Ho4Fe6 cuboctahedra. There are three shorter (2.55 Å) and three longer (2.56 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to five Ho, one Tb, and six Fe atoms to form a mixture of edge, face, and corner-sharing FeTbHo5Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.56 Å. In the third Fe site, Fe is bonded to three equivalent Ho, three equivalent Tb, and six Fe atoms to form FeTb3Ho3Fe6 cuboctahedra that share corners with eighteen FeTb2Ho4Fe6 cuboctahedra, edges with six equivalent FeTb3Ho3Fe6 cuboctahedra, and faces with eighteen FeTb2Ho4Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Ho and six Fe atoms to form FeHo6Fe6 cuboctahedra that share corners with eighteen FeTb2Ho4Fe6 cuboctahedra, edges with six equivalent FeHo6Fe6 cuboctahedra, and faces with eighteen FeTb2Ho4Fe6 cuboctahedra.
DOI: 10.17188/1687503
title: Materials Data on Ba3Mo by Materials Project

description: Ba3Mo is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Mo atoms to form a mixture of distorted edge, corner, and face-sharing BaBa4Mo4 tetrahedra. All Ba–Ba bond lengths are 3.81 Å. All Ba–Mo bond lengths are 3.81 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ba and six equivalent Mo atoms. All Ba–Mo bond lengths are 4.40 Å. Mo is bonded in a body-centered cubic geometry to fourteen Ba atoms.
DOI: 10.17188/1687504
title: Materials Data on KMoIO6 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: 10.17188/1687505
title: Materials Data on Sr2Ca6Mn8O21 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: 10.17188/1687506
title: Materials Data on CeB7IO15 by Materials Project

description: CeB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 1.98–2.83 Å. There are seven inequivalent B3+ sites. In the first 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 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth 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 1.36–1.38 Å. In the seventh 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. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 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 distorted bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ce4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Ce4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. I5+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1687507
title: Materials Data on K2(FeSe)5 by Materials Project

description: K2(FeSe)5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.32–3.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four Se atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.47–2.49 Å. In the second Fe site, Fe is bonded to four equivalent Se atoms to form a mixture of distorted corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.46 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent K and four Fe atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.
DOI: 10.17188/1687508
title: Materials Data on Li3Mn2O5 by Materials Project

description: Li3Mn2O5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.13–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are two shorter (2.11 Å) and four longer (2.16 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are four shorter (2.06 Å) and two longer (2.23 Å) Li–O bond lengths. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+3.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1687511
title: Materials Data on Rb2InAuCl6 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