cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199399
title: Materials Data on HgBr2 by Materials Project

description: HgBr2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two HgBr2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to six Br1- atoms to form distorted edge-sharing HgBr6 octahedra. There are a spread of Hg–Br bond distances ranging from 2.48–3.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1199400
title: Materials Data on TbCl3 by Materials Project

description: TbCl3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TbCl3 sheets oriented in the (0, 1, 0) direction. Tb3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.67–2.94 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Tb3+ atoms.
DOI: 10.17188/1199401
title: Materials Data on RuBr3 by Materials Project

description: RuBr3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two RuBr3 ribbons oriented in the (1, 0, 0) direction. Ru3+ is bonded to six Br1- atoms to form face-sharing RuBr6 octahedra. There are two shorter (2.51 Å) and four longer (2.52 Å) Ru–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ru3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ru3+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ru3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Ru3+ atoms.
DOI: 10.17188/1199402
title: Materials Data on RbCl by Materials Project

description: RbCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.35 Å. Cl1- is bonded to six equivalent Rb1+ atoms to form a mixture of corner and edge-sharing ClRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199403
title: Materials Data on BrF3 by Materials Project

description: BrF3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two BrF3 ribbons oriented in the (0, 0, 1) direction. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.80–2.20 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Br atoms. In the third F site, F is bonded in a single-bond geometry to one Br atom.
DOI: 10.17188/1199404
title: Materials Data on RbCl by Materials Project

description: RbCl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.46 Å. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1199405
title: Materials Data on UO3 by Materials Project

description: UO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form a mixture of corner and edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.
DOI: 10.17188/1199406
title: Materials Data on Nb2Se3 by Materials Project

description: Nb2Se3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.53–2.77 Å. In the second Nb3+ site, Nb3+ is bonded to six Se2- atoms to form a mixture of distorted corner, edge, and face-sharing NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Nb–Se bond distances ranging from 2.58–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb3+ atoms.
DOI: 10.17188/1199407
title: Materials Data on NdBi by Materials Project

description: Bi(Nd) is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing NdBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Bi bond lengths are 3.26 Å. Bi is bonded to six equivalent Nd atoms to form a mixture of edge and corner-sharing BiNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199408
title: Materials Data on BiF3 by Materials Project

description: BiF3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Bi3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are eight shorter (2.50 Å) and six longer (2.88 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of face, edge, and corner-sharing FBi4F4 tetrahedra. All F–F bond lengths are 2.50 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent Bi3+ and eight equivalent F1- atoms.
DOI: 10.17188/1199409
title: Materials Data on RbI by Materials Project

description: RbI is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Rb–I bond lengths are 3.89 Å. I1- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1199410
title: Materials Data on RbBr by Materials Project

description: RbBr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Br1- atoms. All Rb–Br bond lengths are 3.64 Å. Br1- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1199411
title: Materials Data on Rb3Bi by Materials Project

description: Rb3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Bi4 tetrahedra. All Rb–Rb bond lengths are 3.96 Å. All Rb–Bi bond lengths are 3.96 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1199412
title: Materials Data on EuI2 by Materials Project

description: EuI2 is Baddeleyite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu2+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing EuI7 pentagonal bipyramids. There are a spread of Eu–I bond distances ranging from 3.28–3.45 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Eu2+ atoms. In the second I1- site, I1- is bonded to four equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing IEu4 trigonal pyramids.
DOI: 10.17188/1199413
title: Materials Data on CuI by Materials Project

description: CuI crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.70 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.
DOI: 10.17188/1199414
title: Materials Data on NbCl5 by Materials Project

description: NbCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six NbCl5 clusters. Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.29–2.58 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1199415
title: Materials Data on ScCl3 by Materials Project

description: ScCl3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three ScCl3 sheets oriented in the (0, 0, 1) direction. Sc3+ is bonded to six equivalent Cl1- atoms to form edge-sharing ScCl6 octahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Sc–Cl bond lengths. Cl1- is bonded in an L-shaped geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1199416
title: Materials Data on B2Mo by Materials Project

description: MoB2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo6+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Mo–B bond distances ranging from 2.22–2.38 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 3-coordinate geometry to six equivalent Mo6+ and three equivalent B3- atoms. All B–B bond lengths are 1.75 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to four equivalent Mo6+ and three equivalent B3- atoms. All B–B bond lengths are 1.86 Å.
DOI: 10.17188/1199417
title: Materials Data on Yb4Bi3 by Materials Project

description: Yb4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Yb is bonded to six equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing YbBi6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (3.25 Å) and three longer (3.43 Å) Yb–Bi bond lengths. Bi is bonded to eight equivalent Yb atoms to form a mixture of distorted edge, face, and corner-sharing BiYb8 hexagonal bipyramids.
DOI: 10.17188/1199418
title: Materials Data on EuBr2 by Materials Project

description: EuBr2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.15 Å) and four longer (3.16 Å) Eu–Br bond lengths. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Eu–Br bond distances ranging from 3.12–3.58 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Eu2+ atoms to form a mixture of edge and corner-sharing BrEu4 tetrahedra. In the second Br1- site, Br1- is bonded to four equivalent Eu2+ atoms to form a mixture of edge and corner-sharing BrEu4 tetrahedra. In the third Br1- site, Br1- is bonded to four Eu2+ atoms to form a mixture of distorted edge and corner-sharing BrEu4 trigonal pyramids. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Eu2+ atoms.
DOI: 10.17188/1199419
title: Materials Data on MoBr3 by Materials Project

description: MoBr3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two MoBr3 ribbons oriented in the (1, 0, 0) direction. Mo3+ is bonded to six Br1- atoms to form face-sharing MoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.63 Å) Mo–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Mo3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Mo3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mo3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Mo3+ atoms.
DOI: 10.17188/1199420
title: Materials Data on InBi by Materials Project

description: InBi is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one InBi sheet oriented in the (0, 0, 1) direction. In is bonded to four equivalent Bi atoms to form a mixture of edge and corner-sharing InBi4 tetrahedra. All In–Bi bond lengths are 3.18 Å. Bi is bonded in a 4-coordinate geometry to four equivalent In atoms.
DOI: 10.17188/1199421
title: Materials Data on Pr4Bi3 by Materials Project

description: Pr4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are three shorter (3.26 Å) and three longer (3.52 Å) Pr–Bi bond lengths. Bi is bonded to eight equivalent Pr atoms to form a mixture of distorted edge, face, and corner-sharing BiPr8 hexagonal bipyramids.
DOI: 10.17188/1199422
title: Materials Data on IO3 by Materials Project

description: IO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one IO3 sheet oriented in the (1, 0, 0) direction. there are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. Both O–I bond lengths are 1.99 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) O–I bond length. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.35 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.30 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share corners with four equivalent IO5 square pyramids and an edgeedge with one IO6 octahedra. In the second I site, I is bonded to five O atoms to form distorted corner-sharing IO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–52°.
DOI: 10.17188/1199423
title: Materials Data on BCl2 by Materials Project

description: BCl2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight dichloroborane molecules. B is bonded in a distorted bent 120 degrees geometry to two equivalent Cl atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–Cl bond length. Cl is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1199424
title: Materials Data on AsBr3 by Materials Project

description: AsBr3 is Ammonia-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four arsenous tribromide molecules. As3+ is bonded in a distorted trigonal non-coplanar geometry to three Br1- atoms. All As–Br bond lengths are 2.38 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one As3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one As3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one As3+ atom.
DOI: 10.17188/1199425
title: Materials Data on BiSCl by Materials Project

description: BiSCl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiSCl ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to three equivalent S2- and two equivalent Cl1- atoms to form distorted edge-sharing BiS3Cl2 square pyramids. There are one shorter (2.62 Å) and two longer (2.75 Å) Bi–S bond lengths. Both Bi–Cl bond lengths are 2.90 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1199426
title: Materials Data on RbVCl3 by Materials Project

description: RbVCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent VCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent VCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.58 Å) and six longer (3.81 Å) Rb–Cl bond lengths. V2+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent VCl6 octahedra. All V–Cl bond lengths are 2.49 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent V2+ atoms.
DOI: 10.17188/1199427
title: Materials Data on Ho2C3 by Materials Project

description: Ho2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Ho–C bond distances ranging from 2.50–2.80 Å. C2- is bonded to six equivalent Ho3+ and one C2- atom to form a mixture of distorted corner, edge, and face-sharing CHo6C trigonal bipyramids. The C–C bond length is 1.34 Å.
DOI: 10.17188/1199428
title: Materials Data on Sr4Cl6O by Materials Project

description: Sr4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Sr–O bond length is 2.39 Å. There are a spread of Sr–Cl bond distances ranging from 2.98–3.34 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Sr–O bond length is 2.37 Å. There are three shorter (3.00 Å) and three longer (3.20 Å) Sr–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Sr2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms.
DOI: 10.17188/1199429
title: Materials Data on BiSBr by Materials Project

description: BiSBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiSBr ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to three equivalent S2- and two equivalent Br1- atoms to form distorted edge-sharing BiS3Br2 square pyramids. There are one shorter (2.62 Å) and two longer (2.76 Å) Bi–S bond lengths. Both Bi–Br bond lengths are 3.04 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1199430
title: Materials Data on Ca4Cl6O by Materials Project

description: Ca4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ca–O bond length is 2.25 Å. There are a spread of Ca–Cl bond distances ranging from 2.81–3.19 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ca–O bond length is 2.22 Å. There are three shorter (2.83 Å) and three longer (3.11 Å) Ca–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four Ca2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.
DOI: 10.17188/1199431
title: Materials Data on NdPd3 by Materials Project

description: NdPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing NdPd12 cuboctahedra. All Nd–Pd bond lengths are 2.97 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.
DOI: 10.17188/1199432
title: Materials Data on NaClO3 by Materials Project

description: NaClO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.46 Å) and three longer (2.54 Å) Na–O bond lengths. O is bonded in a trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.
DOI: 10.17188/1199433
title: Materials Data on Si3(BiO3)4 by Materials Project

description: Bi4Si3O12 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.21 Å) and three longer (2.62 Å) Bi–O bond lengths. O2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1199434
title: Materials Data on BiPO4 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