cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718114
title: Materials Data on KZnBr3O2 by Materials Project

description: KZnO2Br3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to two O and seven Br atoms. There are one shorter (3.17 Å) and one longer (3.30 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.40–3.88 Å. Zn is bonded in a trigonal planar geometry to three Br atoms. There are a spread of Zn–Br bond distances ranging from 2.34–2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom. In the second Br site, Br is bonded in a distorted single-bond geometry to three equivalent K and one Zn atom. In the third Br site, Br is bonded in a 1-coordinate geometry to two equivalent K and one Zn atom.
DOI: 10.17188/1718115
title: Materials Data on Mg2CdPt by Materials Project

description: Mg2PtCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2PtCd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Pt and one Cd atom. The Mg–Pt bond length is 2.42 Å. The Mg–Cd bond length is 2.81 Å. Pt is bonded in a linear geometry to two equivalent Mg atoms. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1718116
title: Materials Data on Na5MoNO4 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: 10.17188/1718118
title: Materials Data on NaCoH3(CO2)3 by Materials Project

description: NaCoH3(CO2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share an edgeedge with one NaO6 octahedra and edges with two equivalent CoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one CoO6 octahedra and edges with two equivalent NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.26 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.12 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one C2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one C2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C2+ atom.
DOI: 10.17188/1718119
title: Materials Data on U(NO7)2 by Materials Project

description: UO8(NO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four UO8 clusters. In each UO8 cluster, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.81–2.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a water-like geometry to one U and one O atom.
DOI: 10.17188/1718120
title: Materials Data on NdAlRh by Materials Project

description: NdRhAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Nd–Rh bond distances ranging from 2.94–3.10 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Al atoms. There are a spread of Rh–Al bond distances ranging from 2.62–2.78 Å. Al is bonded to four equivalent Rh atoms to form a mixture of distorted corner and edge-sharing AlRh4 tetrahedra.
DOI: 10.17188/1718121
title: Materials Data on Ce2Fe14C by Materials Project

description: Ce2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ce–Fe bond distances ranging from 3.00–3.36 Å. The Ce–C bond length is 2.87 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.97–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Ce, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. The Fe–C bond length is 2.00 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Ce and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.78 Å. In the third Fe site, Fe is bonded to four Ce and eight Fe atoms to form FeCe4Fe8 cuboctahedra that share corners with twenty FeCe4Fe8 cuboctahedra and faces with twelve FeCe3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the fourth Fe site, Fe is bonded to three Ce and nine Fe atoms to form distorted FeCe3Fe9 cuboctahedra that share corners with fourteen FeCe4Fe8 cuboctahedra, edges with three FeCe2Fe10 cuboctahedra, and faces with twelve FeCe4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fifth Fe site, Fe is bonded to two Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with ten FeCe4Fe8 cuboctahedra, edges with two FeCe3Fe9 cuboctahedra, and faces with eleven FeCe4Fe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ce, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to one Ce and six Fe atoms.
DOI: 10.17188/1718122
title: Materials Data on TaS2N by Materials Project

description: TaNS2 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two TaNS2 sheets oriented in the (0, 0, 1) direction. Ta5+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.50 Å) Ta–S bond lengths. N1- is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 2.82 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta5+ and one N1- atom.
DOI: 10.17188/1718123
title: Materials Data on Pr3(Ni9Ge4)4 by Materials Project

description: Pr3(Ni9Ge4)4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.37 Å) and eight longer (3.48 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.35 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.35 Å) and eight longer (3.45 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.37 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.37 Å) and eight longer (3.46 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.41 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to one Pr, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.68 Å. There are a spread of Ni–Ge bond distances ranging from 2.50–2.58 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two Pr, six Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.51–2.63 Å. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form a mixture of distorted corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to one Pr, eight Ni, and two Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.41–2.62 Å. There are one shorter (2.46 Å) and one longer (2.49 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded to two Pr, eight Ni, and two Ge atoms to form distorted NiPr2Ni8Ge2 cuboctahedra that share corners with seven NiNi8Ge4 cuboctahedra, edges with four equivalent NiPr2Ni8Ge2 cuboctahedra, and faces with six NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.63 Å. There are one shorter (2.49 Å) and one longer (2.55 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to one Pr, seven Ni, and three Ge atoms. There are two shorter (2.65 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 12-coordinate geometry to two Pr, seven Ni, and three Ge atoms. Both Ge–Ge bond lengths are 2.67 Å.
DOI: 10.17188/1718124
title: Materials Data on Pr4Re6O19 by Materials Project

description: Pr4Re6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.97 Å. Re+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.00 Å) and two longer (2.03 Å) Re–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Re+4.33+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Pr3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Re+4.33+ atoms.
DOI: 10.17188/1718125
title: Materials Data on MgInGaO4 by Materials Project

description: MgInGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent MgO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.00–2.31 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent MgO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.21 Å) and three longer (2.25 Å) In–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Ga3+ atoms to form OMgGa3 trigonal pyramids that share corners with four OMgIn3 tetrahedra, corners with six equivalent OMgGa3 trigonal pyramids, and edges with three equivalent OMg3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mg2+ and one Ga3+ atom to form OMg3Ga tetrahedra that share corners with ten OMg3Ga tetrahedra and edges with three equivalent OMgGa3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three equivalent In3+ atoms to form distorted OMgIn3 tetrahedra that share corners with twelve OMg3Ga tetrahedra, a cornercorner with one OMgGa3 trigonal pyramid, and edges with three equivalent OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with ten OMg3Ga tetrahedra, corners with three equivalent OMgGa3 trigonal pyramids, and edges with three equivalent OMgIn3 tetrahedra.
DOI: 10.17188/1718126
title: Materials Data on RbMg6BO7 by Materials Project

description: RbMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbMg6BO7 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Rb–O bond lengths are 2.68 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.07 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form a mixture of edge and corner-sharing MgO5 square pyramids. There are four shorter (2.02 Å) and one longer (2.11 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (2.02 Å) and one longer (2.23 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with four equivalent MgO5 trigonal bipyramids, edges with two equivalent BO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with four equivalent BO5 square pyramids and edges with four equivalent MgO5 trigonal bipyramids. There is one shorter (1.44 Å) and four longer (2.04 Å) B–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted OMg5 trigonal bipyramids that share corners with twelve OMg5 trigonal bipyramids and edges with four equivalent OMg4B square pyramids. In the second O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 square pyramids. In the third O site, O is bonded to four equivalent Mg and one B atom to form OMg4B square pyramids that share corners with four equivalent OMg4B square pyramids and edges with eight OMg5 trigonal bipyramids. In the fourth O site, O is bonded to two equivalent Rb, one Mg, and two equivalent B atoms to form distorted ORb2MgB2 trigonal bipyramids that share corners with six OMg5 trigonal bipyramids, edges with two equivalent OMg4B square pyramids, and edges with four equivalent ORb2MgB2 trigonal bipyramids. In the fifth O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids.
DOI: 10.17188/1718127
title: Materials Data on MgVRh2 by Materials Project

description: MgVRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mg–Rh bond lengths are 2.65 Å. V is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All V–Rh bond lengths are 2.65 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent V atoms.
DOI: 10.17188/1718129
title: Materials Data on RbMnP3HO10 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: 10.17188/1718130
title: Materials Data on Rb3CeCl6 by Materials Project

description: Rb3CeCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.60–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.26–3.75 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.78 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.72–2.77 Å. In the second Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.74–2.78 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Ce3+ atom to form distorted face-sharing ClRb4Ce square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ce3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ce3+ atom.
DOI: 10.17188/1718131
title: Materials Data on Er2Ga3Cu by Materials Project

description: Er2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Er–Cu bond lengths are 2.87 Å. There are a spread of Er–Ga bond distances ranging from 2.96–3.38 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Er–Cu bond lengths are 3.20 Å. There are six shorter (2.95 Å) and three longer (3.36 Å) Er–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are three shorter (2.55 Å) and one longer (2.94 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Er, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Cu, and three equivalent Ga atoms.
DOI: 10.17188/1718132
title: Materials Data on B2Pb6WO12 by Materials Project

description: WB2Pb6O12 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight equivalent PbO5 square pyramids. There is two shorter (1.82 Å) and two longer (1.83 Å) W–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.01 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with two equivalent PbO5 square pyramids, corners with two equivalent WO4 tetrahedra, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.22–2.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1718133
title: Materials Data on AlSiMo by Materials Project

description: AlMoSi is Protactinium-derived structured and crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. Mo is bonded in a 10-coordinate geometry to five equivalent Al and five equivalent Si atoms. There are a spread of Mo–Al bond distances ranging from 2.62–2.81 Å. There are a spread of Mo–Si bond distances ranging from 2.60–2.75 Å. Al is bonded in a 10-coordinate geometry to five equivalent Mo and five equivalent Si atoms. There are a spread of Al–Si bond distances ranging from 2.59–2.78 Å. Si is bonded in a distorted q6 geometry to five equivalent Mo and five equivalent Al atoms.
DOI: 10.17188/1718134
title: Materials Data on Li9V3P8O29 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: 10.17188/1718135
title: Materials Data on Li2V2F7 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