cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282988
title: Materials Data on Ca2SiO4 by Materials Project

description: Ca2SiO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.53 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom.
DOI: 10.17188/1282991
title: Materials Data on YAgSe2 by Materials Project

description: YAgSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Y–Se bond distances ranging from 2.86–2.88 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent YSe6 octahedra, edges with four equivalent YSe6 octahedra, and edges with eight AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Y–Se bond distances ranging from 2.86–2.88 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent YSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ag–Se bond distances ranging from 2.85–3.21 Å. In the second Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent YSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight YSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ag–Se bond distances ranging from 2.86–3.19 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Y3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Y3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third Se2- site, Se2- is bonded to three Y3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth Se2- site, Se2- is bonded to three Y3+ and three Ag1+ atoms to form a mixture of edge and corner-sharing SeY3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.
DOI: 10.17188/1282992
title: Materials Data on Zr4CdO9 by Materials Project

description: Zr4CdO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.36 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.35 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.37 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted edge-sharing CdO6 octahedra. There are four shorter (2.31 Å) and two longer (2.33 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.60 Å) Cd–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zr4+ and one Cd2+ atom to form distorted OZr3Cd tetrahedra that share corners with ten OZr3Cd tetrahedra and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to three Zr4+ and one Cd2+ atom to form distorted OZr3Cd tetrahedra that share corners with thirteen OZr3Cd tetrahedra and edges with two OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Zr4+ and three Cd2+ atoms to form a mixture of edge and corner-sharing OZrCd3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six OZr3Cd tetrahedra and edges with four OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms.
DOI: 10.17188/1282994
title: Materials Data on RbHS by Materials Project

description: RbSH crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two RbSH sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ atoms. There are one shorter (2.85 Å) and one longer (3.15 Å) Rb–H bond lengths. H1+ is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both H–S bond lengths are 1.69 Å. S2- is bonded in a distorted linear geometry to two equivalent H1+ atoms.
DOI: 10.17188/1282996
title: Materials Data on Li3MnP2 (SG:137) 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: 10.17188/1282997
title: Materials Data on U(BiO2)4 by Materials Project

description: U(BiO2)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.41 Å) U–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.47 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Bi–O bond distances ranging from 2.28–2.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OU2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form OU2Bi2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OU2Bi2 tetrahedra.
DOI: 10.17188/1282998
title: Materials Data on K2Ti(Si2O5)3 by Materials Project

description: K2TiSi6O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.38 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is four shorter (1.96 Å) and two longer (2.01 Å) Ti–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1282999
title: Materials Data on Sc3NbO7 by Materials Project

description: Sc3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.59 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.56 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.61 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.95–2.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.25 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.23 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom.
DOI: 10.17188/1283000
title: Materials Data on NaU2Cl6 by Materials Project

description: NaU2Cl6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.85–2.93 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.87–2.92 Å. There are four inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.89–3.06 Å. In the second U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.88–3.09 Å. In the third U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.89–3.06 Å. In the fourth U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.91–3.07 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the fourth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the fifth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the sixth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the seventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eighth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the ninth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the tenth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eleventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the twelfth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra.
DOI: 10.17188/1283003
title: Materials Data on Li2MnBr4 (SG:91) 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: 10.17188/1283005
title: Materials Data on Ni2SbTe (SG:187) 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: 10.17188/1283006
title: Materials Data on Nd2Zr2O7 by Materials Project

description: Nd2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are four shorter (2.37 Å) and two longer (2.39 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.42 Å) Nd–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.62 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing ONd3Zr tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen ONd3Zr tetrahedra and edges with six ONdZr3 tetrahedra. In the third O2- site, O2- is bonded to one Nd3+ and three Zr4+ atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form ONd2Zr2 tetrahedra that share corners with fourteen ONd3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing ONd2Zr2 tetrahedra.
DOI: 10.17188/1283008
title: Materials Data on RbMo3Br7 by Materials Project

description: RbMo3Br7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.50–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.43–3.95 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.68 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are three shorter (2.62 Å) and two longer (2.63 Å) Mo–Br bond lengths. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.65 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are two shorter (2.62 Å) and three longer (2.63 Å) Mo–Br bond lengths. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.68 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.
DOI: 10.17188/1283010
title: Materials Data on Y2GeI2 by Materials Project

description: Y2GeI2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Y2GeI2 sheets oriented in the (0, 0, 1) direction. Y is bonded to three equivalent Ge and three equivalent I atoms to form a mixture of corner and edge-sharing YGe3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Ge bond lengths are 2.92 Å. All Y–I bond lengths are 3.18 Å. Ge is bonded to six equivalent Y atoms to form edge-sharing GeY6 octahedra. I is bonded in a distorted T-shaped geometry to three equivalent Y atoms.