cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715141
title: Materials Data on Tm2GaCu by Materials Project

description: Tm2CuGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Ga atoms. All Tm–Cu bond lengths are 3.00 Å. All Tm–Ga bond lengths are 3.00 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1715142
title: Materials Data on KH3 by Materials Project

description: KH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to twelve H+0.33- atoms. There are eight shorter (2.61 Å) and four longer (2.93 Å) K–H bond lengths. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent K1+ atoms to form a mixture of corner and edge-sharing HK4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a square co-planar geometry to four equivalent K1+ atoms.
DOI: 10.17188/1715144
title: Materials Data on Ba3MoO6 by Materials Project

description: Ba3MoO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 3.19 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one Mo6+ atom.
DOI: 10.17188/1715146
title: Materials Data on ZnS 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: 10.17188/1715147
title: Materials Data on TeMoWSeS2 by Materials Project

description: WTe2MoSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1715149
title: Materials Data on SrYPd2 by Materials Project

description: SrYPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrYPd2 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Pd atoms. Both Sr–Pd bond lengths are 3.02 Å. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.48 Å. Pd is bonded in a linear geometry to one Sr and one Y atom.
DOI: 10.17188/1715150
title: Materials Data on Ca2MgAg3 by Materials Project

description: Ca2MgAg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to four equivalent Ca, three equivalent Mg, and nine equivalent Ag atoms. There are one shorter (3.46 Å) and three longer (3.63 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.51 Å. There are three shorter (3.28 Å) and six longer (3.47 Å) Ca–Ag bond lengths. Mg is bonded to six equivalent Ca and six equivalent Ag atoms to form a mixture of distorted face and edge-sharing MgCa6Ag6 cuboctahedra. All Mg–Ag bond lengths are 2.87 Å. Ag is bonded in a 12-coordinate geometry to six equivalent Ca, two equivalent Mg, and four equivalent Ag atoms. There are two shorter (2.97 Å) and two longer (3.05 Å) Ag–Ag bond lengths.
DOI: 10.17188/1715151
title: Materials Data on SmY3Fe34 by Materials Project

description: SmY3Fe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.22 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.20 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.28 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the fourth Fe site, Fe is bonded to one Sm, two Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmY2Fe9 cuboctahedra, edges with eight FeY3Fe9 cuboctahedra, and faces with ten FeSmY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the fifth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY3Fe9 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Sm, one Y, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Fe–Fe bond lengths.
DOI: 10.17188/1715152
title: Materials Data on Si2H36C12N6O7 by Materials Project

description: Si2C12N6H36O7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,1,1,3,3,3-hexakis[(dimethylamino)oxy]propanedisiloxane molecules.
DOI: 10.17188/1715153
title: Materials Data on S by Materials Project

description: S is Tungsten structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. S is bonded in a body-centered cubic geometry to eight equivalent S atoms. All S–S bond lengths are 2.74 Å.
DOI: 10.17188/1715154
title: Materials Data on FeCoP by Materials Project

description: CoFeP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are a spread of Fe–P bond distances ranging from 2.24–2.58 Å. Co1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.22 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Fe2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1715155
title: Materials Data on AuCl4 by Materials Project

description: AuCl4 is diamond structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four AuCl4 clusters. Au is bonded in a rectangular see-saw-like geometry to four equivalent Cl atoms. All Au–Cl bond lengths are 2.30 Å. Cl is bonded in a single-bond geometry to one Au atom.
DOI: 10.17188/1715156
title: Materials Data on Na3VPCO7 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: 10.17188/1715157
title: Materials Data on KMgFe(PO4)2 by Materials Project

description: KMgFe(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.26 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.93–2.04 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 three equivalent MgO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Mg2+, and one P5+ atom.
DOI: 10.17188/1715159
title: Materials Data on GaH9(NF)3 by Materials Project

description: GaH12(N2F)2GaH6(NF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two GaH12(N2F)2 clusters and two GaH6(NF2)2 clusters. In each GaH12(N2F)2 cluster, Ga3+ is bonded in an octahedral geometry to four N3- and two equivalent F1- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Ga–N bond lengths. Both Ga–F bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. F1- is bonded in a single-bond geometry to one Ga3+ atom. In each GaH6(NF2)2 cluster, Ga3+ is bonded in an octahedral geometry to two equivalent N3- and four F1- atoms. Both Ga–N bond lengths are 2.04 Å. There is two shorter (1.95 Å) and two longer (1.98 Å) Ga–F bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1715161
title: Materials Data on Bi5P3O12F by Materials Project

description: Bi5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.85 Å. In the second Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Bi–O bond lengths are 2.94 Å. In the third Bi2+ site, Bi2+ is bonded to six O2- and one F1- atom to form distorted BiO6F pentagonal bipyramids that share corners with six equivalent BiO6F pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.70 Å. The Bi–F bond length is 2.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6F pentagonal bipyramids and an edgeedge with one BiO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Bi2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Bi2+ atoms.
DOI: 10.17188/1715162
title: Materials Data on Ca2FeClO8 by Materials Project

description: Ca2FeO8Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one Fe, and one O atom. The O–O bond length is 1.87 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Fe, and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one Fe, one O, and one Cl atom. The O–Cl bond length is 2.16 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms. Cl is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1715163
title: Materials Data on Co6BP by Materials Project

description: Co6BP crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a water-like geometry to one B3- and one P3- atom. The Co–B bond length is 2.11 Å. The Co–P bond length is 2.32 Å. In the second Co1+ site, Co1+ is bonded in a bent 120 degrees geometry to one B3- and one P3- atom. The Co–B bond length is 2.09 Å. The Co–P bond length is 2.27 Å. In the third Co1+ site, Co1+ is bonded in a distorted see-saw-like geometry to two equivalent B3- and two equivalent P3- atoms. There are one shorter (2.15 Å) and one longer (2.23 Å) Co–B bond lengths. There are one shorter (2.27 Å) and one longer (2.32 Å) Co–P bond lengths. In the fourth Co1+ site, Co1+ is bonded to two equivalent B3- and two equivalent P3- atoms to form a mixture of corner and edge-sharing CoB2P2 tetrahedra. There are one shorter (2.13 Å) and one longer (2.14 Å) Co–B bond lengths. There are one shorter (2.20 Å) and one longer (2.29 Å) Co–P bond lengths. In the fifth Co1+ site, Co1+ is bonded in a distorted water-like geometry to one B3- and one P3- atom. The Co–B bond length is 2.07 Å. The Co–P bond length is 2.21 Å. In the sixth Co1+ site, Co1+ is bonded in a distorted trigonal non-coplanar geometry to one B3- and two equivalent P3- atoms. The Co–B bond length is 2.18 Å. There are one shorter (2.21 Å) and one longer (2.27 Å) Co–P bond lengths. B3- is bonded in a 9-coordinate geometry to eight Co1+ atoms. P3- is bonded in a 9-coordinate geometry to nine Co1+ atoms.
DOI: 10.17188/1715164
title: Materials Data on Rb3Sc2Si4(O2F)5 by Materials Project

description: Rb3Sc2Si4(O2F)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to four equivalent O2- and six F1- atoms. There are two shorter (3.00 Å) and two longer (3.15 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.01–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to four O2- and six F1- atoms. There are two shorter (3.06 Å) and two longer (3.20 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.97–3.50 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are two shorter (3.01 Å) and one longer (3.13 Å) Rb–O bond lengths. Both Rb–F bond lengths are 2.87 Å. Sc3+ is bonded to two O2- and four F1- atoms to form ScO2F4 octahedra that share corners with three equivalent ScO2F4 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (2.04 Å) and one longer (2.07 Å) Sc–O bond lengths. There are a spread of Sc–F bond distances ranging from 2.02–2.11 Å. There are two 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 ScO2F4 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO2F4 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Sc3+, and one Si4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Rb1+ and two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Rb1+ and two equivalent Sc3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Sc3+ atom.
DOI: 10.17188/1715165
title: Materials Data on KLiLu2(MoO4)4 by Materials Project

description: KLiLu2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.16 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.58 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Lu3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.