cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729399
title: Materials Data on V11FeB8 by Materials Project

description: V11FeB8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the second V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.27 Å) and two longer (2.28 Å) V–B bond lengths. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to six B3- atoms. All V–B bond lengths are 2.26 Å. In the fourth V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of V–B bond distances ranging from 2.27–2.29 Å. In the fifth V2+ site, V2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.31 Å) and two longer (2.32 Å) V–B bond lengths. In the sixth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.30 Å) and two longer (2.32 Å) V–B bond lengths. Fe2+ is bonded in a distorted square co-planar geometry to four B3- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Fe–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Fe2+, and one B3- atom. The B–B bond length is 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight V2+ and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Fe2+, and one B3- atom. The B–B bond length is 1.80 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight V2+ and one B3- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1729402
title: Materials Data on Np(CO2)4 by Materials Project

description: Np(CO2)4 is Protactinium structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two Np(CO2)4 clusters. Np6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.57 Å) Np–O bond lengths. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Np6+ and one C+2.50+ atom. The O–Np bond length is 2.57 Å. The O–C bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Np6+ and one C+2.50+ atom. The O–Np bond length is 2.39 Å. The O–C bond length is 1.26 Å.
DOI: 10.17188/1729403
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1729404
title: Materials Data on Nd2Fe17C3 by Materials Project

description: Nd2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.11 Å) and three longer (3.36 Å) Nd–Fe bond lengths. All Nd–C bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, corners with two equivalent CNd2Fe4 octahedra, faces with four equivalent FeNd2Fe10 cuboctahedra, and faces with four equivalent CNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.68 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.75 Å. The Fe–C bond length is 1.89 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Nd and four Fe atoms to form CNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, corners with four equivalent CNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1729405
title: Materials Data on FeCuNi by Materials Project

description: FeNiCu is alpha La-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe, three equivalent Ni, and three equivalent Cu atoms to form FeFe6Cu3Ni3 cuboctahedra that share corners with three equivalent NiFe3Cu3Ni6 cuboctahedra, corners with three equivalent CuFe3Cu6Ni3 cuboctahedra, corners with six equivalent FeFe6Cu3Ni3 cuboctahedra, edges with six equivalent FeFe6Cu3Ni3 cuboctahedra, edges with nine equivalent NiFe3Cu3Ni6 cuboctahedra, edges with nine equivalent CuFe3Cu6Ni3 cuboctahedra, faces with six equivalent FeFe6Cu3Ni3 cuboctahedra, faces with six equivalent NiFe3Cu3Ni6 cuboctahedra, and faces with six equivalent CuFe3Cu6Ni3 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. All Fe–Ni bond lengths are 2.41 Å. All Fe–Cu bond lengths are 2.55 Å. Ni is bonded to three equivalent Fe, six equivalent Ni, and three equivalent Cu atoms to form NiFe3Cu3Ni6 cuboctahedra that share corners with three equivalent FeFe6Cu3Ni3 cuboctahedra, corners with three equivalent CuFe3Cu6Ni3 cuboctahedra, corners with six equivalent NiFe3Cu3Ni6 cuboctahedra, edges with six equivalent NiFe3Cu3Ni6 cuboctahedra, edges with nine equivalent FeFe6Cu3Ni3 cuboctahedra, edges with nine equivalent CuFe3Cu6Ni3 cuboctahedra, faces with six equivalent FeFe6Cu3Ni3 cuboctahedra, faces with six equivalent NiFe3Cu3Ni6 cuboctahedra, and faces with six equivalent CuFe3Cu6Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. All Ni–Cu bond lengths are 2.55 Å. Cu is bonded to three equivalent Fe, three equivalent Ni, and six equivalent Cu atoms to form CuFe3Cu6Ni3 cuboctahedra that share corners with three equivalent FeFe6Cu3Ni3 cuboctahedra, corners with three equivalent NiFe3Cu3Ni6 cuboctahedra, corners with six equivalent CuFe3Cu6Ni3 cuboctahedra, edges with six equivalent CuFe3Cu6Ni3 cuboctahedra, edges with nine equivalent FeFe6Cu3Ni3 cuboctahedra, edges with nine equivalent NiFe3Cu3Ni6 cuboctahedra, faces with six equivalent FeFe6Cu3Ni3 cuboctahedra, faces with six equivalent NiFe3Cu3Ni6 cuboctahedra, and faces with six equivalent CuFe3Cu6Ni3 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å.
DOI: 10.17188/1729406
title: Materials Data on Ce4SiRh12 by Materials Project

description: Ce4Rh12Si crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ce is bonded to twelve Rh atoms to form CeRh12 cuboctahedra that share corners with twelve equivalent CeRh12 cuboctahedra, faces with six equivalent CeRh12 cuboctahedra, and faces with two equivalent SiRh6 octahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Ce–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Rh site, Rh is bonded in a 5-coordinate geometry to four equivalent Ce and one Si atom. The Rh–Si bond length is 2.32 Å. Si is bonded to six equivalent Rh atoms to form SiRh6 octahedra that share faces with eight equivalent CeRh12 cuboctahedra.
DOI: 10.17188/1729407
title: Materials Data on Rb4Sn(SO)4 by Materials Project

description: Rb4Sn(SO)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three S and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.17–3.36 Å. The Rb–O bond length is 2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- atom. The Rb–O bond length is 2.74 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one S and five O2- atoms. The Rb–S bond length is 3.33 Å. There are a spread of Rb–O bond distances ranging from 2.74–3.33 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.12 Å. Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of Sn–S bond distances ranging from 2.40–2.56 Å. There are four inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one Rb1+, one Sn4+, and one O2- atom. The S–O bond length is 1.61 Å. In the second S site, S is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Sn4+ atom. In the third S site, S is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) S–O bond length. In the fourth S site, S is bonded in a distorted single-bond geometry to two Rb1+, one Sn4+, and one O2- atom. The S–O bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one S atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Rb1+ and one S atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one S atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S atom.
DOI: 10.17188/1729408
title: Materials Data on U3(CuSi)4 by Materials Project

description: U3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Si4- atoms to form distorted USi6 pentagonal pyramids that share corners with four equivalent USi6 pentagonal pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with two equivalent USi6 pentagonal pyramids, edges with four equivalent CuSi4 tetrahedra, and faces with two equivalent USi6 pentagonal pyramids. There are four shorter (3.01 Å) and two longer (3.04 Å) U–Si bond lengths. In the second U4+ site, U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent USi6 pentagonal pyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent USi6 pentagonal pyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.41 Å) Cu–Si bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Cu–Si bond lengths are 2.29 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.33 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U4+ and five Cu1+ atoms.
DOI: 10.17188/1729409
title: Materials Data on YbTlCd by Materials Project

description: YbCdTl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded to six equivalent Cd and six equivalent Tl atoms to form a mixture of distorted edge and face-sharing YbTl6Cd6 cuboctahedra. All Yb–Cd bond lengths are 3.45 Å. All Yb–Tl bond lengths are 3.45 Å. Cd is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Tl atoms. All Cd–Tl bond lengths are 2.93 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cd atoms.
DOI: 10.17188/1729410
title: Materials Data on BiPbBrO2 by Materials Project

description: PbBiO2Br crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Pb–O bond lengths are 2.43 Å. All Pb–Br bond lengths are 3.52 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–Br bond lengths are 3.49 Å. O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to four equivalent Pb2+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1729411
title: Materials Data on Cs3Bi2Cl9 by Materials Project

description: Cs3Bi2Cl9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are three shorter (3.74 Å) and six longer (3.99 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.78–4.03 Å. Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.60 Å) and three longer (2.88 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ClCs3Bi2 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Bi3+ atom.
DOI: 10.17188/1729412
title: Materials Data on Na4Mn3BO8 by Materials Project

description: Na4Mn3BO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one BO6 octahedra, corners with five MnO6 octahedra, edges with six NaO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four MnO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent BO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BO6 octahedra, edges with four MnO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of Mn–O bond distances ranging from 1.93–2.51 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are four shorter (1.93 Å) and two longer (2.48 Å) Mn–O bond lengths. B3+ is bonded to six O2- atoms to form distorted BO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are four shorter (1.78 Å) and two longer (2.30 Å) B–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Mn3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing ONa3Mn2B octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+, one Mn3+, and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded to three Na1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1729413
title: Materials Data on Sr2VMoO6 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: 10.17188/1729414
title: Materials Data on Ba2LaCu2HgO7 by Materials Project

description: Ba2LaCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.52 Å. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.56 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.78 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom to form distorted OBa4CuHg octahedra that share corners with five equivalent OBa4CuHg octahedra and edges with eight OBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1729415
title: Materials Data on Cs3AsCl6 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: 10.17188/1729416
title: Materials Data on K2LiVO4 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: 10.6073/pasta/58e8fddf74fadd6f404e8838e3883e2f
title: Jornada Basin LTER: Wireless substation at NPP C-SAND site: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data is measured at 10cm, 20 cm, and 30 cm soil depths at the NPP C-SAND substation located in center of 70m x 70m Jornada LTER NPP C-SAND site. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured every 30 minutes. This is an ONGOING dataset.
DOI: 10.17188/1729417
title: Materials Data on ZrCuRh2 by Materials Project

description: ZrRh2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrRh2Cu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Rh atoms. Both Zr–Rh bond lengths are 2.18 Å. Rh is bonded in a linear geometry to one Zr and one Cu atom. The Rh–Cu bond length is 2.45 Å. Cu is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1729418
title: Materials Data on BaFe(Si2O5)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: 10.17188/1729420
title: Materials Data on PH4IN4 by Materials Project

description: (H2)2PN4I crystallizes in the tetragonal P4/nbm space group. The structure is one-dimensional and consists of eight hydrogen molecules and four PN4I ribbons oriented in the (0, 0, 1) direction. In each PN4I ribbon, P5+ is bonded in a hexagonal planar geometry to four equivalent N2- and two equivalent I1- atoms. All P–N bond lengths are 2.46 Å. Both P–I bond lengths are 2.75 Å. N2- is bonded in a 2-coordinate geometry to one P5+ and one N2- atom. The N–N bond length is 1.13 Å. I1- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1729421
title: Materials Data on CrTc2Ge by Materials Project

description: CrTc2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrTc2Ge ribbons oriented in the (0, 1, 0) direction. Cr2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Cr–Tc bond lengths are 2.52 Å. Tc3- is bonded in a linear geometry to one Cr2+ and one Ge4+ atom. The Tc–Ge bond length is 2.33 Å. Ge4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1729422
title: Materials Data on RbSm(MoO4)2 by Materials Project

description: RbSm(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.43 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.73 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Sm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Sm3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sm3+, and one Mo6+ atom.