cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750946
title: Materials Data on Tb3Ga2 by Materials Project

description: Tb3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.93–3.72 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.02–3.55 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.99–3.33 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Tb atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Tb atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Tb and one Ga atom. The Ga–Ga bond length is 2.80 Å.
DOI: 10.17188/1750947
title: Materials Data on K3InI6 by Materials Project

description: (K)2KInI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KInI6 framework. In the KInI6 framework, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.35 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.93 Å. I1- is bonded in a linear geometry to one K1+ and one In3+ atom.
DOI: 10.17188/1750948
title: Materials Data on Li2CrSiO5 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: 10.17188/1750949
title: Materials Data on Th2Fe14B by Materials Project

description: Th2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Th–Fe bond distances ranging from 3.03–3.25 Å. Both Th–B bond lengths are 3.22 Å. In the second Th site, Th is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Th–Fe bond distances ranging from 3.03–3.35 Å. The Th–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two Th and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.65 Å. In the second Fe site, Fe is bonded to four Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with twelve FeTh4Fe8 cuboctahedra and faces with four equivalent FeTh3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Th, four Fe, and two equivalent B atoms. There are two shorter (2.51 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.06 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Th and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.79 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Th, seven Fe, and one B atom. The Fe–Fe bond length is 2.60 Å. The Fe–B bond length is 2.10 Å. In the sixth Fe site, Fe is bonded to three Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with eight FeTh4Fe8 cuboctahedra, an edgeedge with one FeTh3Fe9 cuboctahedra, and faces with four FeTh4Fe8 cuboctahedra. The Fe–Fe bond length is 2.41 Å. B is bonded in a 6-coordinate geometry to three Th and six Fe atoms.
DOI: 10.17188/1750950
title: Materials Data on FeSO7 by Materials Project

description: FeSO7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four FeSO7 ribbons oriented in the (1, 0, 0) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Fe–O bond distances ranging from 1.79–1.95 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1750951
title: Materials Data on LiB5O13 by Materials Project

description: LiB5O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.89 Å) and two longer (2.37 Å) Li–O bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.50 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.31 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Li and one B atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Li and one B atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Li and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1750952
title: Materials Data on ErScRu2 by Materials Project

description: ErScRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Er–Ru bond lengths are 2.85 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.85 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sc atoms.
DOI: 10.17188/1750953
title: Materials Data on Bi3Pd5 by Materials Project

description: Pd5Bi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.64–2.83 Å. All Pd–Bi bond lengths are 2.74 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Pd and six Bi atoms. The Pd–Pd bond length is 2.89 Å. There are three shorter (2.85 Å) and three longer (2.95 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six equivalent Pd atoms. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1750954
title: Materials Data on CBrF2 by Materials Project

description: CBrF2 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bromodifluoromethane molecules. C3+ is bonded in a distorted water-like geometry to one Br1- and two F1- atoms. The C–Br bond length is 1.95 Å. Both C–F bond lengths are 1.36 Å. Br1- is bonded in a distorted single-bond geometry to one C3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C3+ atom.
DOI: 10.17188/1750955
title: Materials Data on Zr7(Se2N)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: 10.17188/1750957
title: Materials Data on HoPaO4 by Materials Project

description: PaHoO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ho–O bond lengths are 2.36 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo2Pa2 tetrahedra.
DOI: 10.17188/1750958
title: Materials Data on Li2HgPt by Materials Project

description: Li2PtHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2PtHg ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Pt and one Hg atom. The Li–Pt bond length is 2.29 Å. The Li–Hg bond length is 2.73 Å. Pt is bonded in a linear geometry to two equivalent Li atoms. Hg is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1750961
title: Materials Data on KMnPO4 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: 10.17188/1750962
title: Materials Data on EuAl3(PbO4)2 by Materials Project

description: EuAl3(PbO4)2 is Esseneite-like structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Eu3+ is bonded to eight O2- atoms to form EuO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.33 Å) and six longer (2.61 Å) Eu–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent EuO8 hexagonal bipyramids. All Al–O bond lengths are 1.76 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (3.16 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+, two equivalent Al3+, and one Pb2+ atom. In the second O2- site, O2- is bonded to one Eu3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OEuPb3 tetrahedra.
DOI: 10.17188/1750963
title: Materials Data on NaSn2Pd3 by Materials Project

description: NaPd3Sn2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six Pd atoms. All Na–Pd bond lengths are 3.00 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Na and four equivalent Sn atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Na and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.74 Å. Sn is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1750964
title: Materials Data on Li2Ti3NbO8 by Materials Project

description: Li2Ti3NbO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.02 Å) and one longer (2.05 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. All Ti–O bond lengths are 2.03 Å. Nb2+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Nb–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Nb2+ atom.
DOI: 10.17188/1750966
title: Materials Data on V4Ni2N by Materials Project

description: V4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six equivalent Ni atoms. All V–Ni bond lengths are 2.34 Å. In the second V site, V is bonded in a distorted bent 150 degrees geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.58 Å) and two longer (2.87 Å) V–Ni bond lengths. Both V–N bond lengths are 2.01 Å. Ni is bonded in a 12-coordinate geometry to nine V and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.51 Å. N is bonded to six equivalent V atoms to form corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 35°.
DOI: 10.17188/1750967
title: Materials Data on KRbGeO3 by Materials Project

description: RbKGeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.07 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.18 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with two equivalent KO5 square pyramids, corners with five GeO4 tetrahedra, and edges with two equivalent KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.63–2.89 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent KO5 square pyramids and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.84 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent KO5 square pyramids and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four K1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one K1+, and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two K1+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, three K1+, and one Ge4+ atom.
DOI: 10.17188/1750968
title: Materials Data on NaSbNO4F3 by Materials Project

description: NaSbNO4F3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaSbNO4F3 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.31–2.55 Å. Sb5+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.42 Å. There are a spread of Sb–F bond distances ranging from 1.96–2.02 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb5+ atom.
DOI: 10.17188/1750969
title: Materials Data on Zr(MoO4)2 by Materials Project

description: ZrMo2O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZrMo2O8 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Zr–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–29°. There is one shorter (1.73 Å) and three longer (1.82 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1750970
title: Materials Data on RbV(IO4)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: 10.17188/1750971
title: Materials Data on LiMo2(PO4)3 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: 10.17188/1750972
title: Materials Data on CoGe(OF)6 by Materials Project

description: CoO6GeF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two cobalt;hexahydrate molecules and two GeF6 clusters. In each GeF6 cluster, Ge is bonded in an octahedral geometry to six F atoms. There are a spread of Ge–F bond distances ranging from 1.83–1.85 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ge atom. In the second F site, F is bonded in a single-bond geometry to one Ge atom. In the third F site, F is bonded in a single-bond geometry to one Ge atom.
DOI: 10.17188/1750973
title: Materials Data on Mo3O7 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: 10.17188/1750974
title: Materials Data on KTm(MoO4)2 by Materials Project

description: KTm(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.35 Å. Tm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.70 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Tm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tm3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Tm3+, and one Mo6+ atom.