cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733065
title: Materials Data on NaInSn2 by Materials Project

description: NaInSn2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to three equivalent In and seven Sn atoms. There are a spread of Na–In bond distances ranging from 3.50–3.72 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.68 Å. In is bonded in a 7-coordinate geometry to three equivalent Na and four Sn atoms. There are a spread of In–Sn bond distances ranging from 2.91–2.93 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Na, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.92 Å) and one longer (2.94 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Na, two equivalent In, and two equivalent Sn atoms.
DOI: 10.17188/1733066
title: Materials Data on Ca3Si4(AgO7)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: 10.17188/1733067
title: Materials Data on La2Al(Ni3H4)3 by Materials Project

description: La2Al(Ni3H4)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to ten H atoms. There are a spread of La–H bond distances ranging from 2.46–2.66 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to one Al atom. The Ni–Al bond length is 2.42 Å. In the second Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There is two shorter (1.56 Å) and two longer (1.61 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. All Ni–H bond lengths are 1.59 Å. In the fourth Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. All Ni–H bond lengths are 1.56 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent H atoms. All Al–H bond lengths are 1.90 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. In the second H site, H is bonded in a distorted bent 120 degrees geometry to two equivalent La and two Ni atoms. In the third H site, H is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Ni atoms. In the fourth H site, H is bonded to two equivalent La, one Ni, and one Al atom to form a mixture of distorted edge, face, and corner-sharing HLa2AlNi tetrahedra.
DOI: 10.17188/1733068
title: Materials Data on Li12Mn3V5(PO4)12 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: 10.17188/1733069
title: Materials Data on TbTe3 by Materials Project

description: TbTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TbTe3 sheets oriented in the (0, 1, 0) direction. Tb4+ is bonded in a 9-coordinate geometry to nine Te+1.33- atoms. There are a spread of Tb–Te bond distances ranging from 3.23–3.30 Å. There are two inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to five equivalent Tb4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a 6-coordinate geometry to two equivalent Tb4+ and four equivalent Te+1.33- atoms. All Te–Te bond lengths are 3.08 Å.
DOI: 10.17188/1733070
title: Materials Data on CsCrClO3 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: 10.17188/1733071
title: Materials Data on SmEr(Co2Ni3)2 by Materials Project

description: ErSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are two shorter (2.79 Å) and four longer (2.80 Å) Er–Co bond lengths. There are eight shorter (3.11 Å) and four longer (3.15 Å) Er–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.85 Å) Sm–Co bond lengths. There are four shorter (3.15 Å) and eight longer (3.16 Å) Sm–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Er, two equivalent Sm, and six Ni atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, one Sm, and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, four equivalent Co, and four equivalent Ni atoms to form NiEr4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiEr4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the third Ni site, Ni is bonded to two equivalent Er, two equivalent Sm, four Co, and four Ni atoms to form a mixture of edge, face, and corner-sharing NiSm2Er2Co4Ni4 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.47 Å) Ni–Ni bond lengths.
DOI: 10.17188/1733072
title: Materials Data on TiCrRe2 by Materials Project

description: TiCrRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiCrRe2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Re atoms. Both Ti–Re bond lengths are 2.21 Å. Cr is bonded in a linear geometry to two equivalent Re atoms. Both Cr–Re bond lengths are 2.63 Å. Re is bonded in a linear geometry to one Ti and one Cr atom.
DOI: 10.17188/1733074
title: Materials Data on La3Ru by Materials Project

description: La3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3Ru sheets oriented in the (0, 0, 1) direction. there are two inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Ru atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) La–Ru bond lengths. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.74 Å) and one longer (2.98 Å) La–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to six La atoms.
DOI: 10.17188/1733075
title: Materials Data on U(Fe5Si)2 by Materials Project

description: UFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 2.85–3.17 Å. All U–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.91 Å. Both Fe–Si bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. Both Fe–Si bond lengths are 2.54 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.46 Å. Both Fe–Si bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded to two equivalent U, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. Both Fe–Si bond lengths are 2.36 Å. Si is bonded in a 12-coordinate geometry to two equivalent U and ten Fe atoms.
DOI: 10.17188/1733076
title: Materials Data on LiInSn by Materials Project

description: LiInSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded to six equivalent In and four equivalent Sn atoms to form LiIn6Sn4 tetrahedra that share corners with four equivalent InLi6Sn4 tetrahedra, corners with six equivalent LiIn6Sn4 tetrahedra, edges with six equivalent InLi6Sn4 tetrahedra, and faces with twelve equivalent LiIn6Sn4 tetrahedra. All Li–In bond lengths are 3.40 Å. All Li–Sn bond lengths are 2.94 Å. In is bonded to six equivalent Li and four equivalent Sn atoms to form distorted InLi6Sn4 tetrahedra that share corners with four equivalent LiIn6Sn4 tetrahedra, corners with six equivalent InLi6Sn4 tetrahedra, edges with six equivalent LiIn6Sn4 tetrahedra, and faces with twelve equivalent InLi6Sn4 tetrahedra. All In–Sn bond lengths are 2.94 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms.
DOI: 10.6073/pasta/98bb540f07df972ea7c12aa6196c09ea
title: Jornada Basin LTER Cross-scale Interactions Study (CSIS) Block 10 meteorological station: 5-minute summary wind and air temperature data: 2013 - ongoing

description: This data package contains 5-minute air temperature and wind summary data from Jornada Basin LTER Cross Scale Interactions Study (CSIS) Block-10 met station. Average air temperature, wind speed, and wind direction are measured and calculated at an automated meteorological station connected to a 900 MHz spread spectrum wireless network. Wind speed is measured at 37cm, 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. This is a subset of baseline weather data collected at the 15 Jornada Basin LTER CSIS study blocks, New Mexico. Measurements are aggregated at intervals of 5, 30, 60 minutes and daily, with precipitation additionally provided with 1 second aggregation during precipitation events. The met station variables measured include air temperature, precipitation, relative humidity, wind direction, wind speed. Precipitation is not measured at Block 1 and Block 12 because of proximity to Block 2 and Block 13, respectively . This is an ONGOING dataset.
DOI: 10.17188/1733077
title: Materials Data on Ba by Materials Project

description: Ba crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to five Ba atoms. There are a spread of Ba–Ba bond distances ranging from 3.43–4.24 Å. In the second Ba site, Ba is bonded to five Ba atoms to form distorted corner-sharing BaBa5 trigonal bipyramids. Both Ba–Ba bond lengths are 3.30 Å.
DOI: 10.17188/1733078
title: Materials Data on BaVP2(H2O5)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: 10.17188/1733079
title: Materials Data on Nd3Cu by Materials Project

description: Nd3Cu is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Cu atoms to form distorted NdNd8Cu4 cuboctahedra that share corners with twelve equivalent NdNd8Cu4 cuboctahedra, edges with eight equivalent NdNd8Cu4 cuboctahedra, edges with eight equivalent CuNd12 cuboctahedra, faces with four equivalent CuNd12 cuboctahedra, and faces with ten equivalent NdNd8Cu4 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.46 Å) Nd–Nd bond lengths. All Nd–Cu bond lengths are 3.46 Å. In the second Nd site, Nd is bonded in a distorted square co-planar geometry to eight equivalent Nd and four equivalent Cu atoms. All Nd–Cu bond lengths are 3.32 Å. Cu is bonded to twelve Nd atoms to form CuNd12 cuboctahedra that share corners with four equivalent CuNd12 cuboctahedra, edges with eight equivalent CuNd12 cuboctahedra, edges with sixteen equivalent NdNd8Cu4 cuboctahedra, faces with four equivalent CuNd12 cuboctahedra, and faces with eight equivalent NdNd8Cu4 cuboctahedra.
DOI: 10.17188/1733080
title: Materials Data on Co3P3O11 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: 10.17188/1733081
title: Materials Data on Re3N5 by Materials Project

description: Re3N5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent ReN4 tetrahedra and corners with four equivalent ReN5 trigonal bipyramids. There is two shorter (1.86 Å) and two longer (1.88 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to five N3- atoms to form distorted ReN5 trigonal bipyramids that share corners with two equivalent ReN4 tetrahedra, corners with four equivalent ReN5 trigonal bipyramids, and edges with two equivalent ReN5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Re–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent Re5+ atoms.
DOI: 10.17188/1733082
title: Materials Data on Ce2Al3Ge by Materials Project

description: Ce2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to ten Al and two equivalent Ge atoms to form a mixture of edge and face-sharing CeAl10Ge2 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.25–3.29 Å. Both Ce–Ge bond lengths are 3.24 Å. In the second Ce site, Ce is bonded to eight Al and four equivalent Ge atoms to form a mixture of edge and face-sharing CeAl8Ge4 cuboctahedra. There are two shorter (3.24 Å) and six longer (3.27 Å) Ce–Al bond lengths. All Ce–Ge bond lengths are 3.25 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to six Ce, one Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.51 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to six Ce, two equivalent Al, and one Ge atom. The Al–Ge bond length is 2.50 Å. Ge is bonded in a 3-coordinate geometry to six Ce and three Al atoms.
DOI: 10.17188/1733083
title: Materials Data on Li2Cr3SnO8 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: 10.17188/1733085
title: Materials Data on LaZnAgAs2 by Materials Project

description: LaAgZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. La3+ is bonded to six As3- atoms to form LaAs6 octahedra that share corners with six equivalent AgAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent LaAs6 octahedra, edges with three equivalent AgAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (3.02 Å) and three longer (3.13 Å) La–As bond lengths. Ag1+ is bonded to four As3- atoms to form AgAs4 tetrahedra that share corners with six equivalent LaAs6 octahedra, corners with six equivalent AgAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are three shorter (2.65 Å) and one longer (2.73 Å) Ag–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent LaAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, and edges with three equivalent AgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are one shorter (2.64 Å) and three longer (2.68 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent La3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted AsLa3Zn3Ag pentagonal bipyramids that share corners with three equivalent AsLa3ZnAg3 pentagonal bipyramids and edges with twelve AsLa3Zn3Ag pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent La3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing AsLa3ZnAg3 pentagonal bipyramids.
DOI: 10.17188/1733087
title: Materials Data on Li3Ni8(OF3)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: 10.17188/1733088
title: Materials Data on Re(TeCl2)2 by Materials Project

description: Re(TeCl2)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Re7+ is bonded in a 6-coordinate geometry to four Te+1.50- and two Cl1- atoms. There are a spread of Re–Te bond distances ranging from 2.63–2.76 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Re–Cl bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 10-coordinate geometry to three equivalent Re7+ and seven Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.38–3.82 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to one Re7+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.39–4.07 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Te+1.50- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Te+1.50- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and three Te+1.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and four Te+1.50- atoms.
DOI: 10.17188/1733089
title: Materials Data on ScNb2B2Ru5 by Materials Project

description: ScNb2Ru5B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.79–3.01 Å. There are one shorter (2.72 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.65 Å) and four longer (2.66 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are six shorter (2.82 Å) and four longer (2.93 Å) Nb–Ru bond lengths. There are one shorter (2.73 Å) and two longer (2.88 Å) Nb–B bond lengths. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.24 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Sc, two equivalent Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms.
DOI: 10.17188/1733090
title: Materials Data on Mo2PbSe2O11 by Materials Project

description: Mo2PbSe2O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2PbSe2O11 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.79 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom.