cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711821
title: Materials Data on Li3Mn4(BO3)4 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: 10.17188/1711822
title: Materials Data on K3Na(MoO4)2 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: 10.17188/1711823
title: Materials Data on LiV3O4 by Materials Project

description: LiV3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.30 Å) Li–O bond lengths. There are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.15 Å) and two longer (2.21 Å) V–O bond lengths. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) V–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four V+2.33+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five V+2.33+ atoms to form OLiV5 octahedra that share corners with six equivalent OLiV5 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four V+2.33+ atoms to form a mixture of corner and edge-sharing OLi2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–V bond lengths are 2.21 Å. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and four V+2.33+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.14 Å. There are two shorter (2.14 Å) and two longer (2.21 Å) O–V bond lengths. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four V+2.33+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.14 Å. Both O–V bond lengths are 2.14 Å.
DOI: 10.17188/1711824
title: Materials Data on La6Fe13Sn by Materials Project

description: La6Fe13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to twelve Fe and one Sn atom. There are a spread of La–Fe bond distances ranging from 3.10–3.28 Å. The La–Sn bond length is 3.55 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of La–Fe bond distances ranging from 3.07–3.42 Å. Both La–Sn bond lengths are 3.45 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three La and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.78 Å. In the second Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted face and corner-sharing FeLa5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.66 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeLa2Fe10 cuboctahedra and faces with twelve FeLa5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the fourth Fe site, Fe is bonded to two equivalent La and ten Fe atoms to form a mixture of face and corner-sharing FeLa2Fe10 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1711826
title: Materials Data on BaSr(FeO2)4 by Materials Project

description: BaSr(FeO2)4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.15 Å. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+, one Sr2+, and two equivalent Fe3+ atoms to form distorted corner-sharing OBaSrFe2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sr2+, and two Fe3+ atoms.
DOI: 10.17188/1711827
title: Materials Data on PrNO5 by Materials Project

description: PrNO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one PrNO5 sheet oriented in the (0, 0, 1) direction. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.58 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Pr atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Pr atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Pr and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Pr and one N atom.
DOI: 10.17188/1711828
title: Materials Data on TmZr3 by Materials Project

description: TmZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve Zr atoms to form TmZr12 cuboctahedra that share corners with six equivalent TmZr12 cuboctahedra, corners with twelve ZrTm4Zr8 cuboctahedra, edges with eighteen ZrTm4Zr8 cuboctahedra, faces with eight equivalent TmZr12 cuboctahedra, and faces with twelve ZrTm4Zr8 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.32 Å) Tm–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.40 Å. In the second Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. Both Zr–Zr bond lengths are 3.20 Å. In the third Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.40 Å.
DOI: 10.17188/1711830
title: Materials Data on Li3GeO4 by Materials Project

description: Li3GeO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and one Ge atom to form corner-sharing OLi3Ge tetrahedra. In the second O site, O is bonded to three Li and one Ge atom to form corner-sharing OLi3Ge tetrahedra. In the third O site, O is bonded to three Li and one Ge atom to form corner-sharing OLi3Ge tetrahedra.
DOI: 10.17188/1711831
title: Materials Data on MgMnNiS4 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: 10.17188/1711833
title: Materials Data on Gd2GeBr2 by Materials Project

description: Gd2GeBr2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Gd2GeBr2 sheet oriented in the (0, 0, 1) direction. Gd is bonded to three equivalent Ge and three equivalent Br atoms to form a mixture of edge and corner-sharing GdGe3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Ge bond lengths are 2.92 Å. All Gd–Br bond lengths are 3.00 Å. Ge is bonded to six equivalent Gd atoms to form edge-sharing GeGd6 octahedra. Br is bonded in a distorted T-shaped geometry to three equivalent Gd atoms.
DOI: 10.17188/1711834
title: Materials Data on NbCo2Sn by Materials Project

description: Co2NbSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded in a 8-coordinate geometry to eight equivalent Co and two equivalent Sn atoms. All Nb–Co bond lengths are 2.62 Å. Both Nb–Sn bond lengths are 2.96 Å. Co is bonded in a 9-coordinate geometry to four equivalent Nb, one Co, and four equivalent Sn atoms. The Co–Co bond length is 2.64 Å. All Co–Sn bond lengths are 2.80 Å. Sn is bonded in a 10-coordinate geometry to two equivalent Nb and eight equivalent Co atoms.
DOI: 10.17188/1711836
title: Materials Data on Li2FeP2O7 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: 10.17188/1711837
title: Materials Data on NaTi2BiO6 by Materials Project

description: NaTi2BiO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–1.99 Å. Bi3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.38 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ti4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing ONaTi2Bi tetrahedra.
DOI: 10.17188/1711838
title: Materials Data on Sr10P6ClO24F by Materials Project

description: Sr10P6O24ClF crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.44–2.89 Å. The Sr–Cl bond length is 2.86 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.55–2.94 Å. The Sr–F bond length is 2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ atoms. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1711839
title: Materials Data on Tl3Mo4(P2O11)2 by Materials Project

description: Mo4Tl3(P2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 1.70–2.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.21 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+5.25+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.25+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.25+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1711840
title: Materials Data on SiH12C2(NF3)2 by Materials Project

description: (CH3NH3)2SiF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight methylammonium molecules and four SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.71–1.73 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1711841
title: Materials Data on Mg2CdAg by Materials Project

description: Mg2AgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2AgCd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Ag and one Cd atom. The Mg–Ag bond length is 2.67 Å. The Mg–Cd bond length is 2.97 Å. Ag is bonded in a linear geometry to two equivalent Mg atoms. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1711842
title: Materials Data on NaAu(IO3)4 by Materials Project

description: NaAu(O3I)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–3.06 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.00–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.62 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.62 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Au3+, and one I5+ atom. The O–I bond length is 1.91 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.82 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1711843
title: Materials Data on Li3La3(MoO6)2 by Materials Project

description: Li3La3(MoO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.96 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.57 Å) La–O bond lengths. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Mo–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent La3+, and one Mo6+ atom.
DOI: 10.17188/1711844
title: Materials Data on RbBi(MoO4)2 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