cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269706
title: Materials Data on K2Sn(AuS2)2 by Materials Project

description: K2Sn(AuS2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one Au1+ and seven S2- atoms. The K–Au bond length is 3.69 Å. There are a spread of K–S bond distances ranging from 3.25–3.92 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.44 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 2-coordinate geometry to two S2- atoms. Both Au–S bond lengths are 2.33 Å. In the second Au1+ site, Au1+ is bonded in a 2-coordinate geometry to one K1+ and two S2- atoms. Both Au–S bond lengths are 2.32 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.43–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four K1+, one Au1+, and one Sn4+ atom. In the third S2- site, S2- is bonded to three K1+, one Au1+, and one Sn4+ atom to form distorted edge-sharing SK3SnAu square pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom.
DOI: 10.17188/1269707
title: Materials Data on RbAu(SeO4)2 by Materials Project

description: RbAu(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.41 Å. Au5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Au5+, and one Se5+ atom.
DOI: 10.17188/1269708
title: Materials Data on Na2CuSi3O8 by Materials Project

description: Na2CuSi3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.80 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269709
title: Materials Data on K3ReClF6 by Materials Project

description: K3ReClF6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent Cl1- and eight F1- atoms. Both K–Cl bond lengths are 3.08 Å. There are a spread of K–F bond distances ranging from 2.88–3.05 Å. In the second K1+ site, K1+ is bonded to two equivalent Cl1- and four equivalent F1- atoms to form KCl2F4 octahedra that share corners with four equivalent ReF6 octahedra and corners with six equivalent KCl2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. Both K–Cl bond lengths are 3.05 Å. All K–F bond lengths are 3.14 Å. Re4+ is bonded to six F1- atoms to form ReF6 octahedra that share corners with four equivalent KCl2F4 octahedra. The corner-sharing octahedral tilt angles are 72°. All Re–F bond lengths are 1.99 Å. Cl1- is bonded to six K1+ atoms to form corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Re4+ atom.
DOI: 10.17188/1269710
title: Materials Data on NaPr(Si3O7)2 by Materials Project

description: NaPr(Si3O7)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.81 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.68 Å) Na–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.83 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Si4+ atoms.
DOI: 10.17188/1269711
title: Materials Data on Cs6Na2Nb6H36O37 by Materials Project

description: Cs6Na2Nb6H36O37 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to five H and nine O atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.39 Å. There are a spread of Cs–O bond distances ranging from 3.17–3.60 Å. Na is bonded in a distorted octahedral geometry to six O atoms. There are three shorter (2.42 Å) and three longer (2.45 Å) Na–O bond lengths. Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.41 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two equivalent Cs and two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one Cs and one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to one Cs and two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one Cs and one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs and two equivalent Nb atoms. In the second O site, O is bonded in an octahedral geometry to six equivalent Nb atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Cs, two equivalent Nb, and one H atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one Nb, and one H atom. In the fifth O site, O is bonded in a water-like geometry to one Cs and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Cs, one Na, and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent Cs, one Na, and two H atoms.
DOI: 10.17188/1269712
title: Materials Data on Zn2TeCl2O3 by Materials Project

description: Zn2TeO3Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Zn2TeO3Cl2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Cl1- atom to form distorted ZnClO4 trigonal bipyramids that share corners with three equivalent ZnCl2O2 tetrahedra and corners with two equivalent ZnClO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. The Zn–Cl bond length is 2.39 Å. In the second Zn2+ site, Zn2+ is bonded to two O2- and two Cl1- atoms to form distorted corner-sharing ZnCl2O2 tetrahedra. There are one shorter (1.98 Å) and one longer (2.03 Å) Zn–O bond lengths. There are one shorter (2.23 Å) and one longer (2.31 Å) Zn–Cl bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.94 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Zn2+ atoms.
DOI: 10.17188/1269713
title: Materials Data on Os2O3F7 by Materials Project

description: Os2O3F7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Os2O3F7 clusters. there are two inequivalent Os+6.50+ sites. In the first Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Os–F bond distances ranging from 1.87–1.99 Å. In the second Os+6.50+ site, Os+6.50+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.89–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os+6.50+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Os+6.50+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Os+6.50+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Os+6.50+ atom.
DOI: 10.17188/1269714
title: Materials Data on Cs2KMoF6 by Materials Project

description: Cs2KMoF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MoF6 octahedra. All Cs–F bond lengths are 3.34 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MoF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.60 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Mo3+ atom.
DOI: 10.17188/1269715
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269716
title: Materials Data on KCoO2 by Materials Project

description: KCoO2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.89 Å) and four longer (2.91 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.66 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.87 Å. In the second Co3+ site, Co3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CoO4 trigonal pyramids. All Co–O bond lengths are 1.86 Å. O2- is bonded in a 2-coordinate geometry to three K1+ and two Co3+ atoms.
DOI: 10.17188/1269717
title: Materials Data on Li2S by Materials Project

description: Li2S crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and four equivalent S2- atoms. The Li–Li bond length is 2.25 Å. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and four equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.
DOI: 10.17188/1269718
title: Materials Data on Tl2Cu(CO3)2 by Materials Project

description: CuTl2(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.67 Å) and one longer (2.87 Å) Tl–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Tl1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Tl1+, and one C4+ atom.
DOI: 10.17188/1269719
title: Materials Data on TiAs2O7 by Materials Project

description: TiAs2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms.
DOI: 10.17188/1269720
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269721
title: Materials Data on NaGaO2 by Materials Project

description: NaGaO2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight GaO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two Ga3+ atoms to form distorted corner-sharing ONa2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1269722
title: Materials Data on CrMoF6 by Materials Project

description: MoCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Mo–F bond lengths are 2.10 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a bent 150 degrees geometry to one Mo3+ and one Cr3+ atom.