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DOE OSTI2020

Materials Data on ThSiO4 by Materials Project

ThSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.47 Å) Th–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmPO4 by Materials Project

TmPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.36 Å) Tm–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on Ce3NCl6 by Materials Project

Ce3NCl6 is Zircon-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Ce–N bond length is 2.26 Å. There are a spread of Ce–Cl bond distances ranging from 2.81–3.12 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Ce–N bond length is 2.31 Å. There are a spread of Ce–Cl bond distances ranging from 2.82–3.38 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Ce–N bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.78–3.19 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent ClCe4 tetrahedra, an edgeedge with one NCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Ce3+ atoms. In the third Cl1- site, Cl1- is bonded to four Ce3+ atoms to form distorted ClCe4 tetrahedra that share corners with three equivalent NCe4 tetrahedra, an edgeedge with one NCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAsO4 by Materials Project

YAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.43 Å) Y–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPO4 by Materials Project

LaPO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. La3+ is bonded to eight equivalent O2- atoms to form distorted LaO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent LaO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are four shorter (2.48 Å) and four longer (2.61 Å) La–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LaO8 hexagonal bipyramids and edges with two equivalent LaO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4CuTe5(ClO5)3 by Materials Project

Nd4CuTe5(O5Cl)3 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.83 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.40–2.60 Å. The Nd–Cl bond length is 2.99 Å. In the fourth Nd3+ site, Nd3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.68 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.56 Å. Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.54 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.68 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Te4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Te4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nd3+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on DyZr9Si9PO40 by Materials Project

DyZr9Si9PO40 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.39 Å. There are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO8 hexagonal bipyramids. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form distorted SiO4 tetrahedra that share corners with four equivalent DyO8 hexagonal bipyramids. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent DyO8 hexagonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom. The O–Si bond length is 1.64 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on YbZr7Si7PO32 by Materials Project

YbZr7Si7PO32 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.43 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.25 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.33 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.29 Å) Zr–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.63 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.55 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ErZr11Si11PO48 by Materials Project

ErZr11Si11PO48 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.38 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.29 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.25 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.29 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.29 Å) Zr–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.55 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom. The O–Si bond length is 1.64 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.47 Å) Gd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.41–2.44 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.57 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAsO4 by Materials Project

PrAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Pr–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAsO4 by Materials Project

TlAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.52 Å) Tl–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tl3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBrO4 by Materials Project

RbO4Br is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (3.04 Å) and four longer (3.10 Å) Rb–O bond lengths. O is bonded in a distorted single-bond geometry to two equivalent Rb and one Br atom. The O–Br bond length is 1.65 Å. Br is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAsO4 by Materials Project

SmAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.60 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAsO4 by Materials Project

NdAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.53 Å) Nd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNbO4 by Materials Project

TbNbO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.55 Å) Tb–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.87 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗