cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723499
title: Materials Data on HgMo6(SeS)4 by Materials Project

description: Mo6Hg(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.63 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.51–2.63 Å. There are one shorter (2.43 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.55 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.52 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.65 Å. There are one shorter (2.43 Å) and one longer (2.58 Å) Mo–S bond lengths. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.65 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.58 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.51 Å. Hg2+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Hg–Se bond distances ranging from 2.55–3.23 Å. There are a spread of Hg–S bond distances ranging from 3.32–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Hg2+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Hg2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Hg2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Hg2+ atom.
DOI: 10.17188/1723500
title: Materials Data on RbCaMg6 by Materials Project

description: RbCaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to two equivalent Ca and ten Mg atoms to form distorted RbCa2Mg10 cuboctahedra that share corners with four equivalent CaRb2Mg10 cuboctahedra, corners with six equivalent RbCa2Mg10 cuboctahedra, edges with two equivalent CaRb2Mg10 cuboctahedra, faces with two equivalent RbCa2Mg10 cuboctahedra, and faces with two equivalent CaRb2Mg10 cuboctahedra. Both Rb–Ca bond lengths are 3.82 Å. There are a spread of Rb–Mg bond distances ranging from 3.44–3.57 Å. Ca is bonded to two equivalent Rb and ten Mg atoms to form distorted CaRb2Mg10 cuboctahedra that share corners with four equivalent RbCa2Mg10 cuboctahedra, corners with six equivalent CaRb2Mg10 cuboctahedra, edges with two equivalent RbCa2Mg10 cuboctahedra, faces with two equivalent RbCa2Mg10 cuboctahedra, and faces with two equivalent CaRb2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.43–3.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, two equivalent Ca, and six Mg atoms. There are two shorter (3.31 Å) and four longer (3.43 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb, two equivalent Ca, and four Mg atoms. There are one shorter (3.10 Å) and one longer (3.31 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and six Mg atoms. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.
DOI: 10.17188/1723501
title: Materials Data on LiFePH2O5 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: 10.17188/1723502
title: Materials Data on ZnSnP14 by Materials Project

description: ZnSnP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Zn–P bond distances ranging from 2.45–2.52 Å. Sn2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Sn–P bond distances ranging from 2.72–3.02 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.29 Å. In the second P+0.29- site, P+0.29- is bonded to one Zn2+, one Sn2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnSnP2 tetrahedra. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.22 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Zn2+, one Sn2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnSnP2 tetrahedra. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the ninth P+0.29- site, P+0.29- is bonded in a 4-coordinate geometry to one Zn2+, one Sn2+, and two P+0.29- atoms.
DOI: 10.17188/1723504
title: Materials Data on CsSb by Materials Project

description: CsSb is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.82–4.36 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Sb1- atoms. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Sb–Sb bond lengths. In the fourth Sb1- site, Sb1- is bonded in a 9-coordinate geometry to seven Cs1+ and two equivalent Sb1- atoms.
DOI: 10.17188/1723507
title: Materials Data on Ca2TlHg by Materials Project

description: Ca2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Ca–Hg bond lengths are 3.33 Å. All Ca–Tl bond lengths are 3.33 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1723508
title: Materials Data on CaThV2O8 by Materials Project

description: CaThV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.56 Å) Ca–O bond lengths. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.49 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and one V5+ atom.
DOI: 10.17188/1723509
title: Materials Data on Eu(YSe2)2 by Materials Project

description: Eu(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.17–3.45 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Y–Se bond distances ranging from 2.83–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Y–Se bond distances ranging from 2.80–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Eu2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2Y3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Eu2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2Y3 trigonal bipyramids.
DOI: 10.17188/1723510
title: Materials Data on HgClO4 by Materials Project

description: HgOClO3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four ClO3 clusters and two HgO ribbons oriented in the (0, 1, 0) direction. In each ClO3 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.02 Å. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.
DOI: 10.17188/1723511
title: Materials Data on Y2MgS4 by Materials Project

description: MgY2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six YS6 octahedra and edges with three YS6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–S bond distances ranging from 2.40–2.49 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four YS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Y–S bond distances ranging from 2.71–2.79 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with eight YS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent YS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Y–S bond distances ranging from 2.73–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Y3+ atoms to form distorted corner-sharing SY3Mg trigonal pyramids.
DOI: 10.17188/1723512
title: Materials Data on NaN3 by Materials Project

description: NaN3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NaN3 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.37 Å) and two longer (2.96 Å) Na–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Na1+ and one N+0.33- atom. The N–N bond length is 1.12 Å.
DOI: 10.17188/1723514
title: Materials Data on LiAg2Au by Materials Project

description: LiAuAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAuAg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ag atoms. Both Li–Ag bond lengths are 2.61 Å. Au is bonded in a linear geometry to two equivalent Ag atoms. Both Au–Ag bond lengths are 2.63 Å. Ag is bonded in a linear geometry to one Li and one Au atom.
DOI: 10.17188/1723515
title: Materials Data on InH3F3 by Materials Project

description: (InF)2H2(HF)4 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four hydrofluoric acid molecules; two hydrogen molecules; and two InF ribbons oriented in the (0, 1, 0) direction. In each InF ribbon, In2+ is bonded in a linear geometry to two equivalent F1- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) In–F bond lengths. F1- is bonded in a linear geometry to two equivalent In2+ atoms.
DOI: 10.17188/1723516
title: Materials Data on LuTl(MoO4)2 by Materials Project

description: LuTl(MoO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.23 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There is one shorter (1.75 Å) and three longer (1.82 Å) Mo–O bond length. Tl1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one Mo6+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+, one Mo6+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1723517
title: Materials Data on CaBi2Br2O3 by Materials Project

description: CaBiO2BrBiOBr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOBr sheet oriented in the (0, 0, 1) direction and two CaBiO2Br sheets oriented in the (0, 0, 1) direction. In the BiOBr sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–Br bond lengths are 3.34 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi3+ atoms. In each CaBiO2Br sheet, Ca2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CaO4 trigonal pyramids. All Ca–O bond lengths are 2.21 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.32 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1723518
title: Materials Data on Sm2Mo2O7 by Materials Project

description: Sm2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.32 Å. Mo4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.22 Å) and two longer (2.27 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Mo4+ atoms to form a mixture of edge and corner-sharing OSm2Mo2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Mo4+ atoms to form a mixture of edge and corner-sharing OMo4 tetrahedra.
DOI: 10.17188/1723519
title: Materials Data on BiB by Materials Project

description: BBi is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3- is bonded to four equivalent Bi3+ atoms to form corner-sharing BBi4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.40 Å) B–Bi bond lengths. Bi3+ is bonded to four equivalent B3- atoms to form corner-sharing BiB4 tetrahedra.
DOI: 10.17188/1723520
title: Materials Data on Pd(NO3)2 by Materials Project

description: Pd(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Pd(NO3)2 sheet oriented in the (1, 0, 0) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1723521
title: Materials Data on Yb(Sb3Os)4 by Materials Project

description: YbOs4Sb12 is Upper Bainite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two ytterbium molecules and one OsSb3 framework. In the OsSb3 framework, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.65 Å. Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.
DOI: 10.17188/1723522
title: Materials Data on Sr3Co2(ClO2)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: 10.17188/1723523
title: Materials Data on RbAlV(PO5)2 by Materials Project

description: RbVAl(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.03 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one V, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Rb, one Al, and one P atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one V atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Rb and one V atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one V, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one P atom.