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At least 613 records · Page 34
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DOE OSTI2020

Materials Data on ThGe2 by Materials Project

ThGe2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Th–Ge bond distances ranging from 3.07–3.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Th and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGe2 by Materials Project

ThGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Th–Ge bond distances ranging from 3.07–3.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Th and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGe2 by Materials Project

UGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of U–Ge bond distances ranging from 2.95–3.19 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent U and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySn2 by Materials Project

DySn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.16–3.46 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSn2 by Materials Project

ScSn2 is Zirconium Disilicide-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sc–Sn bond distances ranging from 3.06–3.34 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Sc and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGe2 by Materials Project

ZrGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.14 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSn2 by Materials Project

ErSn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.15–3.44 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Sn11 by Materials Project

Dy5Sn11 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.18–3.44 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.50 Å. In the third Dy site, Dy is bonded to twelve Sn atoms to form a mixture of face and corner-sharing DySn12 cuboctahedra. There are a spread of Dy–Sn bond distances ranging from 3.13–3.39 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. There are four shorter (3.13 Å) and two longer (3.41 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. Both Sn–Sn bond lengths are 3.36 Å. In the sixth Sn site, Sn is bonded in a square co-planar geometry to four equivalent Dy and eight Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuSb2 by Materials Project

EuSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu3+ is bonded in a 10-coordinate geometry to ten Sb+1.50- atoms. There are a spread of Eu–Sb bond distances ranging from 3.30–3.66 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 4-coordinate geometry to six equivalent Eu3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Eu3+ and four equivalent Sb+1.50- atoms. There are two shorter (3.02 Å) and two longer (3.44 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZrO3 by Materials Project

SrZrO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional and consists of one SrO3 framework and one zirconium molecule. In the SrO3 framework, Sr2+ is bonded to six O2- atoms to form corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–O bond distances ranging from 2.19–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCo3B2 by Materials Project

ZrCo3B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of one Zr2(Co3B2)3 framework and three zirconium molecules. In the Zr2(Co3B2)3 framework, Zr2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Zr–B bond lengths are 2.66 Å. There are two inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a distorted square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.05 Å. In the second Co+1.33+ site, Co+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.21 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Zr2+, six Co+1.33+, and one B3- atom. The B–B bond length is 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2 by Materials Project

BaSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.98 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six equivalent Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPb2 by Materials Project

YPb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.29–3.64 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Y and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.27 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSb2 by Materials Project

YbSb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded in a 10-coordinate geometry to ten Sb+1.50- atoms. There are a spread of Yb–Sb bond distances ranging from 3.23–3.60 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 4-coordinate geometry to six equivalent Yb3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+1.50- atoms. All Sb–Sb bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSb2 by Materials Project

CaSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ca–Sb bond distances ranging from 3.27–3.78 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb1- atoms. There are two shorter (3.00 Å) and two longer (3.41 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 4-coordinate geometry to six equivalent Ca2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAg3Te2 by Materials Project

Ag3TlTe2 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six equivalent Te2- atoms. There are four shorter (3.05 Å) and two longer (3.52 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to four equivalent Tl1+ and four equivalent Te2- atoms. All Ag–Tl bond lengths are 3.00 Å. All Ag–Te bond lengths are 3.25 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and four equivalent Te2- atoms. All Tl–Te bond lengths are 3.33 Å. Te2- is bonded in a 10-coordinate geometry to eight Ag1+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGe2 by Materials Project

LuGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.89–3.18 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.80 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSn2 by Materials Project

PrSn2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.26–3.62 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.15 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.27 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗